Re: [Pw_forum] Disk_io error using MPI

[Paolo Giannozzi]

Calculations with many k-points may occasionally run into problems, due to
the opening of too many files and directories. Option "lkpoint_dir" may be
useful. In any event: none of the error messages you report comes from the
code itself, but euther from system libraries or from the operating system

Paolo


On Fri, Oct 23, 2015 at 5:55 PM, Cameron Foss  wrote:

> Hello,
>
> I am trying to extract the KS eigenvalues for a dense grid of 126040
> points using calculation='bands' preceded by a corresponding scf and nscf
> calculation. I have done this successfully along symmetry paths using a
> list of ~100 k-points. I am using espresso-5.1.2 with MPI and OpenMP
> enabled with an LSF scheduling system.
>
> Upon submitting the job (script below for case where scf and nscf have
> been completed) I get this error message in the .err file and the code does
> not run.
>
> [proxy:0:0@c16b01] HYD_pmcd_pmip_control_cmd_cb
> (./pm/pmiserv/pmip_cb.c:966): process reading stdin too slowly; can't keep
> up
> [proxy:0:0@c16b01] HYDT_dmxu_poll_wait_for_event
> (./tools/demux/demux_poll.c:77): callback returned error status
> [proxy:0:0@c16b01] main (./pm/pmiserv/pmip.c:206): demux engine error
> waiting for event
>
> Furthermore I have tried splitting up the k-points into smaller pools
> (that is 4 individual runs consisting of 31510 k-points. 4*31510=126040)
> but I got the same error for 31510 k-points as well. I was informed that
> using the disk_io option may help however I have re-ran the scf+nscf
> calculations with disk_io='low' and the bands calculation with
> disk_io='none'. This did not solve the error stated above, in fact doing so
> introduced the following error after each scf and nscf calculation.
>
> libibverbs: Warning: couldn't load driver 'mlx5':
> /usr/lib64/libmlx5-rdmav2.so: symbol ibv_cmd_create_qp_ex, version
> IBVERBS_1.1 not defined in file libibverbs.so.1 with link time reference
> (Note: this message was printed once for each MPI process, 16 in this case)
>
> %%%
>
> #!/bin/sh
> #BSUB -J GrGrid
> #BSUB -o grGrid.out
> #BSUB -e grGrid.err
> #BSUB -q long
> #BSUB -W 500:00
> #BSUB -R select[ncpus=20]
> #BSUB -R rusage[mem=1024]
> #BSUB -R "span[hosts=1] affinity[core(1):distribute=pack]"
> #BSUB -L /bin/sh
>
> export OMP_NUM_THREADS=1
>
> module load gcc/4.7.4
> module load mvapich2/2.0a
>
> mpirun -n 16 ~/espresso-par/espresso-5.1.2/bin/pw.x 
>  gr.bands.dense.out
>
> 
> with the following submission cmd:
>
> $ bsub -n 20 < ./runscript
>
> I am unsure as to what the problem is exactly as I have not encountered
> such errors?
>
> Best,
> Cameron
>
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-- 
Paolo Giannozzi, Dept. Chemistry,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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Re: [Pw_forum] Charge is wrong : smearing is needed

[Ari P Seitsonen]

Dear Efi Dwi Indari,

  Please try providing some value for 'degauss':

   +
   Variable:   degauss

   Type:   REAL
   Default:0.D0 Ry
   Description:value of the gaussian spreading (Ry) for brillouin-zone
   integration in metals.
   +

In addition you indeed seem to have an odd number of electrons, thus maybe 
you want to specify the total charge of your system, or a spin 
polarisation. Well, it depends on what you want to simulate.


Greetings from Montrouge,

   apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
  Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/
  Ecole Normale Supérieure (ENS), Département de Chimie, Paris
  Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935


On Sat, 24 Oct 2015, efi dwi indari wrote:


Dear all,

I have a system of CH3NH3PbI3 and I'd like to calculate its electronic
structure. The first idea is to define the optimum lattice parameter of the
organic molecules to have no interaction among them. In the whole structure
of CH3NH3PbI3, the organic molecule is located at the center of the crystal.
Thus, for first trial, I positioned the organic molecule at the center of
the molecule and defined ibrav=1 for the molecule as suggested by tools menu
in x-crysden.

Even so, I am more confident to put the organic molecule at (0,0,0)
coordinate if I want to set ibrav=1. To ensure that, I calculated those two
kinds of atomic positions.

However, from both calculation, I got the same error messages:

charge is wrong; smearing is needed.

From the system that I am assessing, the CH3NH3 has +1 charge. That is why,
I think, QE thinks that the system is a metal. Since I didn't find any
reference about the smearing type, I tried all smearing types provided but I
got the same error.

Below attached are the input and output file (MA_231015a.scf.in (and out)
are for the centered organic molecule, and MA_241015b.scf.in (and out) are
for the one positioned at (0,0,0) coordinates.

Thank you in advance.

Best Regards,

Efi Dwi Indari
Institut Teknologi Bandung

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[Pw_forum] Charge is wrong : smearing is needed

[efi dwi indari]

Dear all,

I have a system of CH3NH3PbI3 and I'd like to calculate its electronic
structure. The first idea is to define the optimum lattice parameter of the
organic molecules to have no interaction among them. In the whole structure
of CH3NH3PbI3, the organic molecule is located at the center of the
crystal. Thus, for first trial, I positioned the organic molecule at the
center of the molecule and defined ibrav=1 for the molecule as suggested by
tools menu in x-crysden.

Even so, I am more confident to put the organic molecule at (0,0,0)
coordinate if I want to set ibrav=1. To ensure that, I calculated those two
kinds of atomic positions.

However, from both calculation, I got the same error messages:

charge is wrong; smearing is needed.

>From the system that I am assessing, the CH3NH3 has +1 charge. That is why,
I think, QE thinks that the system is a metal. Since I didn't find any
reference about the smearing type, I tried all smearing types provided but
I got the same error.

Below attached are the input and output file (MA_231015a.scf.in (and out)
are for the centered organic molecule, and MA_241015b.scf.in (and out) are
for the one positioned at (0,0,0) coordinates.

Thank you in advance.

Best Regards,

Efi Dwi Indari
Institut Teknologi Bandung


MA_241015b.scf.out
Description: Binary data


MA_241015b.scf.in
Description: Binary data


MA_231015a.scf.in
Description: Binary data


MA_231015a.scf.out
Description: Binary data
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Re: [Pw_forum] compilation error

[Venkataramana Imandi]

Many many thanks sir for your kind reply, I will tell to our hpc system
administrator to change or install to latest gfortran compiler.
Thanks.

On Fri, Oct 23, 2015 at 10:25 PM, Venkataramana Imandi <
venkataramana.ima...@gmail.com> wrote:

>
> Dear QE users,
>
> I am compiling QE (version:5.1.2) in the high performance computing (hpc)
> using gfortran compiler. In the beginning, I did "./configure", the output
> is showing like as follows.
>
> checking build system type... x86_64-unknown-linux-gnu
> detected architecture... x86_64
> checking for ifort... no
> checking for pgf90... no
> checking for pathf95... no
> checking for sunf95... no
> checking for openf95... no
> checking for gfortran... gfortran
> configure: WARNING: using cross tools not prefixed with host triplet
> checking for Fortran compiler default output file name... a.out
> checking whether the Fortran compiler works... yes
> checking whether we are cross compiling... yes
> checking for suffix of executables...
> checking for suffix of object files... o
> checking whether we are using the GNU Fortran compiler... yes
> checking whether gfortran accepts -g... yes
> checking for Fortran flag to compile .f90 files... none
> checking for mpif90... mpif90
> checking whether we are using the GNU Fortran compiler... yes
> checking whether mpif90 accepts -g... yes
> checking version of mpif90... gfortran 4.1.2
> setting F90... gfortran
> setting MPIF90... mpif90
> checking for cc... cc
> checking whether we are using the GNU C compiler... yes
> checking whether cc accepts -g... yes
> checking for cc option to accept ISO C89... none needed
> setting CC... cc
> checking how to run the C preprocessor... cc -E
> checking for grep that handles long lines and -e... /bin/grep
> checking for egrep... /bin/grep -E
> checking for ANSI C header files... yes
> checking for sys/types.h... yes
> checking for sys/stat.h... yes
> checking for stdlib.h... yes
> checking for string.h... yes
> checking for memory.h... yes
> checking for strings.h... yes
> checking for inttypes.h... yes
> checking for stdint.h... yes
> checking for unistd.h... yes
> checking size of int *... 8
> checking malloc.h usability... yes
> checking malloc.h presence... yes
> checking for malloc.h... yes
> checking for struct mallinfo.arena... yes
> checking for gfortran... gfortran
> checking whether we are using the GNU Fortran 77 compiler... yes
> checking whether gfortran accepts -g... yes
> setting F77... gfortran
> using F90... gfortran
> setting FFLAGS... -O3 -g
> setting F90FLAGS... $(FFLAGS) -x f95-cpp-input
> setting FFLAGS_NOOPT... -O0 -g
> setting CFLAGS... -O3
> setting CPP... cpp
> setting CPPFLAGS... -P -C -traditional
> setting LD... mpif90
> setting LDFLAGS... -g -pthread
> setting AR... ar
> setting ARFLAGS... ruv
> checking whether make sets $(MAKE)... yes
> checking whether Fortran files must be preprocessed... no
> checking how to get verbose linking output from gfortran... -v
> checking for Fortran 77 libraries of gfortran...
> -L/usr/lib/gcc/x86_64-redhat-linux/4.1.2
> -L/usr/lib/gcc/x86_64-redhat-linux/4.1.2/../../../../lib64 -L/lib/../lib64
> -L/usr/lib/../lib64 -lgfortranbegin -lgfortran -lm
> checking for dummy main to link with Fortran 77 libraries... none
> checking for Fortran 77 name-mangling scheme... lower case, underscore, no
> extra underscore
> checking for library containing dgemm... no
> MKL not found
> in /opt/intel/composer*/mkl/lib/intel64: checking for library containing
> dgemm... no
> MKL not found
> in /opt/intel/Compiler/11.1/073/mkl/lib/em64t: checking for library
> containing dgemm... -lmkl_gf_lp64
> checking for library containing dspev... none required
> setting BLAS_LIBS... -L/opt/intel/Compiler/11.1/073/mkl/lib/em64t
> -lmkl_gf_lp64 -lmkl_sequential -lmkl_core
> setting LAPACK_LIBS...
> checking for library containing dfftw_execute_dft... -lfftw3
> setting FFT_LIBS... -lfftw3
> setting MASS_LIBS...
> checking for library containing mpi_init... none required
> setting MPI_LIBS...
> checking for library containing mpi_init... (cached) none required
> checking for library containing pdgemr2d... no
> checking for library containing pdgemr2d... -lmkl_scalapack_lp64
> setting SCALAPACK_LIBS... -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64
> setting DFLAGS... -D__GFORTRAN -D__STD_F95 -D__FFTW3 -D__MPI -D__PARA
> -D__SCALAPACK
> setting IFLAGS... -I../include
> setting FDFLAGS... $(DFLAGS)
> checking for ranlib... ranlib
> setting RANLIB... ranlib
> checking for wget... wget -O
> setting WGET... wget -O
> configure: creating ./config.status
> config.status: creating include/fft_defs.h
> config.status: creating make.sys
> config.status: creating configure.msg
> config.status: creating install/make_wannier90.sys
> config.status: creating install/make_blas.inc
> config.status: creating install/make_lapack.inc
> config.status: creating include/c_defs.h
> config.status: include/c_defs.h is unchanged
> 

Re: [Pw_forum] compilation error

[Paolo Giannozzi]

On Fri, Oct 23, 2015 at 6:55 PM, Venkataramana Imandi <
venkataramana.ima...@gmail.com> wrote:


> checking version of mpif90... gfortran 4.1.2
>

Error: 'normal' at (1) is not a member of the 'bz' structure
>  In file bz_form.f90:1952
>


> I check all available sources in the entire day, however, I am unable to
> trace out the problem.
>

there is no problem in the sources. Likely your compiler (gfortran v.4.1.2,
quite old) doesn't recognize, or is confused by, allocatable arrays in
defined types. You need to use a different or a more recent compiler.

Paolo

-- 
Paolo Giannozzi, Dept. Chemistry,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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[Pw_forum] compilation error

[Venkataramana Imandi]

Dear QE users,

I am compiling QE (version:5.1.2) in the high performance computing (hpc)
using gfortran compiler. In the beginning, I did "./configure", the output
is showing like as follows.

checking build system type... x86_64-unknown-linux-gnu
detected architecture... x86_64
checking for ifort... no
checking for pgf90... no
checking for pathf95... no
checking for sunf95... no
checking for openf95... no
checking for gfortran... gfortran
configure: WARNING: using cross tools not prefixed with host triplet
checking for Fortran compiler default output file name... a.out
checking whether the Fortran compiler works... yes
checking whether we are cross compiling... yes
checking for suffix of executables...
checking for suffix of object files... o
checking whether we are using the GNU Fortran compiler... yes
checking whether gfortran accepts -g... yes
checking for Fortran flag to compile .f90 files... none
checking for mpif90... mpif90
checking whether we are using the GNU Fortran compiler... yes
checking whether mpif90 accepts -g... yes
checking version of mpif90... gfortran 4.1.2
setting F90... gfortran
setting MPIF90... mpif90
checking for cc... cc
checking whether we are using the GNU C compiler... yes
checking whether cc accepts -g... yes
checking for cc option to accept ISO C89... none needed
setting CC... cc
checking how to run the C preprocessor... cc -E
checking for grep that handles long lines and -e... /bin/grep
checking for egrep... /bin/grep -E
checking for ANSI C header files... yes
checking for sys/types.h... yes
checking for sys/stat.h... yes
checking for stdlib.h... yes
checking for string.h... yes
checking for memory.h... yes
checking for strings.h... yes
checking for inttypes.h... yes
checking for stdint.h... yes
checking for unistd.h... yes
checking size of int *... 8
checking malloc.h usability... yes
checking malloc.h presence... yes
checking for malloc.h... yes
checking for struct mallinfo.arena... yes
checking for gfortran... gfortran
checking whether we are using the GNU Fortran 77 compiler... yes
checking whether gfortran accepts -g... yes
setting F77... gfortran
using F90... gfortran
setting FFLAGS... -O3 -g
setting F90FLAGS... $(FFLAGS) -x f95-cpp-input
setting FFLAGS_NOOPT... -O0 -g
setting CFLAGS... -O3
setting CPP... cpp
setting CPPFLAGS... -P -C -traditional
setting LD... mpif90
setting LDFLAGS... -g -pthread
setting AR... ar
setting ARFLAGS... ruv
checking whether make sets $(MAKE)... yes
checking whether Fortran files must be preprocessed... no
checking how to get verbose linking output from gfortran... -v
checking for Fortran 77 libraries of gfortran...
-L/usr/lib/gcc/x86_64-redhat-linux/4.1.2
-L/usr/lib/gcc/x86_64-redhat-linux/4.1.2/../../../../lib64 -L/lib/../lib64
-L/usr/lib/../lib64 -lgfortranbegin -lgfortran -lm
checking for dummy main to link with Fortran 77 libraries... none
checking for Fortran 77 name-mangling scheme... lower case, underscore, no
extra underscore
checking for library containing dgemm... no
MKL not found
in /opt/intel/composer*/mkl/lib/intel64: checking for library containing
dgemm... no
MKL not found
in /opt/intel/Compiler/11.1/073/mkl/lib/em64t: checking for library
containing dgemm... -lmkl_gf_lp64
checking for library containing dspev... none required
setting BLAS_LIBS... -L/opt/intel/Compiler/11.1/073/mkl/lib/em64t
-lmkl_gf_lp64 -lmkl_sequential -lmkl_core
setting LAPACK_LIBS...
checking for library containing dfftw_execute_dft... -lfftw3
setting FFT_LIBS... -lfftw3
setting MASS_LIBS...
checking for library containing mpi_init... none required
setting MPI_LIBS...
checking for library containing mpi_init... (cached) none required
checking for library containing pdgemr2d... no
checking for library containing pdgemr2d... -lmkl_scalapack_lp64
setting SCALAPACK_LIBS... -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64
setting DFLAGS... -D__GFORTRAN -D__STD_F95 -D__FFTW3 -D__MPI -D__PARA
-D__SCALAPACK
setting IFLAGS... -I../include
setting FDFLAGS... $(DFLAGS)
checking for ranlib... ranlib
setting RANLIB... ranlib
checking for wget... wget -O
setting WGET... wget -O
configure: creating ./config.status
config.status: creating include/fft_defs.h
config.status: creating make.sys
config.status: creating configure.msg
config.status: creating install/make_wannier90.sys
config.status: creating install/make_blas.inc
config.status: creating install/make_lapack.inc
config.status: creating include/c_defs.h
config.status: include/c_defs.h is unchanged

ESPRESSO can take advantage of several optimized numerical libraries
(essl, fftw, mkl...).  This configure script attempts to find them,
but may fail if they have been installed in non-standard locations.
If a required library is not found, the local copy will be compiled.

The following libraries have been found:
  BLAS_LIBS=-L/opt/intel/Compiler/11.1/073/mkl/lib/em64t -lmkl_gf_lp64
-lmkl_sequential -lmkl_core
  LAPACK_LIBS=
  

[Pw_forum] Disk_io error using MPI

[Cameron Foss]

Hello,

I am trying to extract the KS eigenvalues for a dense grid of 126040 points
using calculation='bands' preceded by a corresponding scf and nscf
calculation. I have done this successfully along symmetry paths using a
list of ~100 k-points. I am using espresso-5.1.2 with MPI and OpenMP
enabled with an LSF scheduling system.

Upon submitting the job (script below for case where scf and nscf have been
completed) I get this error message in the .err file and the code does not
run.

[proxy:0:0@c16b01] HYD_pmcd_pmip_control_cmd_cb
(./pm/pmiserv/pmip_cb.c:966): process reading stdin too slowly; can't keep
up
[proxy:0:0@c16b01] HYDT_dmxu_poll_wait_for_event
(./tools/demux/demux_poll.c:77): callback returned error status
[proxy:0:0@c16b01] main (./pm/pmiserv/pmip.c:206): demux engine error
waiting for event

Furthermore I have tried splitting up the k-points into smaller pools (that
is 4 individual runs consisting of 31510 k-points. 4*31510=126040) but I
got the same error for 31510 k-points as well. I was informed that using
the disk_io option may help however I have re-ran the scf+nscf calculations
with disk_io='low' and the bands calculation with disk_io='none'. This did
not solve the error stated above, in fact doing so introduced the following
error after each scf and nscf calculation.

libibverbs: Warning: couldn't load driver 'mlx5':
/usr/lib64/libmlx5-rdmav2.so: symbol ibv_cmd_create_qp_ex, version
IBVERBS_1.1 not defined in file libibverbs.so.1 with link time reference
(Note: this message was printed once for each MPI process, 16 in this case)

%%%

#!/bin/sh
#BSUB -J GrGrid
#BSUB -o grGrid.out
#BSUB -e grGrid.err
#BSUB -q long
#BSUB -W 500:00
#BSUB -R select[ncpus=20]
#BSUB -R rusage[mem=1024]
#BSUB -R "span[hosts=1] affinity[core(1):distribute=pack]"
#BSUB -L /bin/sh

export OMP_NUM_THREADS=1

module load gcc/4.7.4
module load mvapich2/2.0a

mpirun -n 16 ~/espresso-par/espresso-5.1.2/bin/pw.x 
 gr.bands.dense.out


with the following submission cmd:

$ bsub -n 20 < ./runscript

I am unsure as to what the problem is exactly as I have not encountered
such errors?

Best,
Cameron
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Re: [Pw_forum] convergence for CaMg2

[adwait mevada]

Dear Giovanni,
Thanks for the prompt response, I will do as you suggested.
The above data was obtained without fixing ecutrho to480 (it was commented)
. I felt that may be a lower kpoint grid or wrong smearing might be the
source.
I will do as you suggested and get back to you.
Thanks again.
Adwait
Ph.D. Student,
Gujarat University,
Gujarat, India.
On 23-Oct-2015 8:56 pm, "Giovanni Cantele" 
wrote:

> one of the problems that you might be running across is that you keep
> ecutrho fixed. That means that with ecutwfc=30, ecutrho/ecutwfc=16, whereas
> with ecutwfc=120, the same ratio is 4. The latter is definitely too small
> for ultrasoft pseudo potentials, that you are including in your
> calculation. In other words, you might be comparing values of the total
> energies with different convergence levels with respect to ecutrho, which
> can be the origin (or a partial explanation) of the oscillations you find.
>
> I would try (maybe this will not solve your problem!) to retry the test as
> a function of ecutwfc, as you did, but keeping the ecutrho/ecutwfc ratio
> (rather than the ecutrho variable) constant, to a more or less safe value
> (e.g. 8).
>
> Giovanni
>
> > On 23 Oct 2015, at 17:05, adwait mevada  wrote:
> >
> > Dear All,
> > I am trying to find optimal ecutwfc for CaMg2.
> > As a first step i varied ecutwfc from 30-150 but i found that
> > energy was fluctuating
> > I cannot decide what to set for ecutrho if my ecutwfc is fluctuating
> > , what can be the reason for this? any help in this regard is
> appreciated.
> >
> > note : i am not finding ecutwfc for equilibrium volume.
> >
> > I am attaching png output of gnuplot for it.
> >
> > data for various ecutwfc
> > ecutenergy vol  kpoints  stress  time.
> > 30 -932.78387473  1314.9516 40   459.00   7m 4.75s
> > 40 -932.78292968  1314.9516 40   458.52  10m35.69s
> > 50 -932.78368793  1314.9516 40   458.74  14m22.97s
> > 60 -932.78388413  1314.9516 40   458.90  17m48.05s
> > 70 -932.78547210  1314.9516 40   457.91  25m37.98s
> > 80 -932.78563717  1314.9516 40   459.77  29m17.84s
> > 90 -932.78419457  1314.9516 40   459.42  35m28.98s
> > 100 -932.78387315  1314.9516 40   458.78  37m40.76s
> > 110 -932.78425940  1314.9516 40   458.38  41m34.44s
> > 120 -932.78459959  1314.9516 40   458.94  52m35.88s
> > 130 -932.78422725  1314.9516 72   459.24  2h 0m
> > 140 -932.78394222  1314.9516 72   458.91  2h 3m
> > 150 -932.78396419  1314.9516 72   458.69  2h30m
> > my input file is:
> > C=9
> > A=5
> > for ECUT in 30 40 50 60 70 80 90 100 ; do
> > cat > camg2e$ECUT.in << EOF
> >  
> > calculation = 'scf'
> > prefix='camg2e$ECUT',
> > tstress = .true.
> > tprnfor = .true.
> >  /
> >  
> > ibrav=4, a=$A ,c=$C ,nat=12, ntyp=2,
> > ecutwfc=$ECUT ! ,ecutrho=480,
> > occupations='smearing',smearing="mv",degauss=0.02,
> >  /
> >  
> > diagonalization='david'
> > mixing_mode = 'plain'
> > mixing_beta = 0.7
> > conv_thr =  1.0d-8
> >  /
> > ATOMIC_SPECIES
> >  Mg  24.305  Mg.pw91-np-van.UPF
> >  Ca  40.078  Ca.pw91-nsp-van.UPF
> > ATOMIC_POSITIONS crystal
> > Ca  0.333   0.667   0.0668052
> > Ca  0.333   0.667   0.4331948
> > Ca  0.667   0.333   0.5668053
> > Ca  0.667   0.333   0.9331947
> > Mg  0.000   0.000   0.000
> > Mg  0.000   0.000   0.500
> > Mg  0.3397683   0.1698842   0.250
> > Mg  0.8301158   0.6602317   0.250
> > Mg  0.1698842   0.8301158   0.750
> > Mg  0.8301158   0.1698842   0.250
> > Mg  0.1698842   0.3397683   0.750
> > Mg  0.6602317   0.8301158   0.750
> > K_POINTS automatic
> > 8 8 4 1 1 1
> > EOF
> > mpirun -np 4   pw.x -in camg2e$ECUT.in > camg2e$ECUT.out
> >ENERGY=`grep ! camg2e$ECUT.out | cut -b 33-49`
> >VOL=`grep volume camg2e$ECUT.out | cut -b 33-45 `
> >KP=`grep points= camg2e$ECUT.out | cut -b 25-31`
> >TIME=`grep "PWSCF  " camg2e$ECUT.out | cut -b 37-47`
> >STRESS=`grep "total   stress" camg2e$ECUT.out | cut -b 72-78`
> >FOR=`grep "Total force  " camg2e$ECUT.out`
> >echo "$ECUT $ENERGY $ALAT $VOL $KP $STRESS $TIME $FOR"
> > sleep 60
> >echo "$ECUT $ENERGY $ALAT $VOL $KP $STRESS $TIME $FOR" >>
> camg2r480.dat
> > done
> >
> > Thank you for your help in advance
> >
> > --
> > -Adwait
> > Ph.D. Student,
> > Gujarat University,
> > Gujarat, India.
> > ___
> > Pw_forum mailing list
> > Pw_forum@pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
> --
>
> 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: 

Re: [Pw_forum] convergence for CaMg2

[Giovanni Cantele]

one of the problems that you might be running across is that you keep ecutrho 
fixed. That means that with ecutwfc=30, ecutrho/ecutwfc=16, whereas with 
ecutwfc=120, the same ratio is 4. The latter is definitely too small for 
ultrasoft pseudo potentials, that you are including in your calculation. In 
other words, you might be comparing values of the total energies with different 
convergence levels with respect to ecutrho, which can be the origin (or a 
partial explanation) of the oscillations you find.

I would try (maybe this will not solve your problem!) to retry the test as a 
function of ecutwfc, as you did, but keeping the ecutrho/ecutwfc ratio (rather 
than the ecutrho variable) constant, to a more or less safe value (e.g. 8).

Giovanni

> On 23 Oct 2015, at 17:05, adwait mevada  wrote:
> 
> Dear All,
> I am trying to find optimal ecutwfc for CaMg2.
> As a first step i varied ecutwfc from 30-150 but i found that
> energy was fluctuating
> I cannot decide what to set for ecutrho if my ecutwfc is fluctuating
> , what can be the reason for this? any help in this regard is appreciated.
> 
> note : i am not finding ecutwfc for equilibrium volume.
> 
> I am attaching png output of gnuplot for it.
> 
> data for various ecutwfc
> ecutenergy vol  kpoints  stress  time.
> 30 -932.78387473  1314.9516 40   459.00   7m 4.75s  
> 40 -932.78292968  1314.9516 40   458.52  10m35.69s  
> 50 -932.78368793  1314.9516 40   458.74  14m22.97s  
> 60 -932.78388413  1314.9516 40   458.90  17m48.05s  
> 70 -932.78547210  1314.9516 40   457.91  25m37.98s  
> 80 -932.78563717  1314.9516 40   459.77  29m17.84s  
> 90 -932.78419457  1314.9516 40   459.42  35m28.98s  
> 100 -932.78387315  1314.9516 40   458.78  37m40.76s  
> 110 -932.78425940  1314.9516 40   458.38  41m34.44s  
> 120 -932.78459959  1314.9516 40   458.94  52m35.88s  
> 130 -932.78422725  1314.9516 72   459.24  2h 0m  
> 140 -932.78394222  1314.9516 72   458.91  2h 3m  
> 150 -932.78396419  1314.9516 72   458.69  2h30m 
> my input file is:
> C=9 
> A=5
> for ECUT in 30 40 50 60 70 80 90 100 ; do
> cat > camg2e$ECUT.in << EOF
>  
> calculation = 'scf'
> prefix='camg2e$ECUT',
> tstress = .true.
> tprnfor = .true.
>  /
>  
> ibrav=4, a=$A ,c=$C ,nat=12, ntyp=2,
> ecutwfc=$ECUT ! ,ecutrho=480,
> occupations='smearing',smearing="mv",degauss=0.02,
>  /
>  
> diagonalization='david'
> mixing_mode = 'plain'
> mixing_beta = 0.7
> conv_thr =  1.0d-8
>  /
> ATOMIC_SPECIES
>  Mg  24.305  Mg.pw91-np-van.UPF
>  Ca  40.078  Ca.pw91-nsp-van.UPF 
> ATOMIC_POSITIONS crystal
> Ca  0.333   0.667   0.0668052
> Ca  0.333   0.667   0.4331948
> Ca  0.667   0.333   0.5668053
> Ca  0.667   0.333   0.9331947
> Mg  0.000   0.000   0.000
> Mg  0.000   0.000   0.500
> Mg  0.3397683   0.1698842   0.250
> Mg  0.8301158   0.6602317   0.250
> Mg  0.1698842   0.8301158   0.750
> Mg  0.8301158   0.1698842   0.250
> Mg  0.1698842   0.3397683   0.750
> Mg  0.6602317   0.8301158   0.750
> K_POINTS automatic
> 8 8 4 1 1 1
> EOF
> mpirun -np 4   pw.x -in camg2e$ECUT.in > camg2e$ECUT.out
>ENERGY=`grep ! camg2e$ECUT.out | cut -b 33-49`
>VOL=`grep volume camg2e$ECUT.out | cut -b 33-45 `
>KP=`grep points= camg2e$ECUT.out | cut -b 25-31`
>TIME=`grep "PWSCF  " camg2e$ECUT.out | cut -b 37-47`
>STRESS=`grep "total   stress" camg2e$ECUT.out | cut -b 72-78` 
>FOR=`grep "Total force  " camg2e$ECUT.out`
>echo "$ECUT $ENERGY $ALAT $VOL $KP $STRESS $TIME $FOR"
> sleep 60
>echo "$ECUT $ENERGY $ALAT $VOL $KP $STRESS $TIME $FOR" >> camg2r480.dat
> done
> 
> Thank you for your help in advance
> 
> -- 
> -Adwait 
> Ph.D. Student,
> Gujarat University,
> Gujarat, India.
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

-- 

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] convergence for CaMg2

[adwait mevada]

Dear All,
I am trying to find optimal ecutwfc for CaMg2.
As a first step i varied ecutwfc from 30-150 but i found that
energy was fluctuating
I cannot decide what to set for ecutrho if my ecutwfc is fluctuating
, what can be the reason for this? any help in this regard is appreciated.

note : i am not finding ecutwfc for equilibrium volume.

I am attaching png output of gnuplot for it.

data for various ecutwfc
ecutenergy vol  kpoints  stress  time.

30 -932.78387473  1314.9516 40   459.00   7m 4.75s
40 -932.78292968  1314.9516 40   458.52  10m35.69s
50 -932.78368793  1314.9516 40   458.74  14m22.97s
60 -932.78388413  1314.9516 40   458.90  17m48.05s
70 -932.78547210  1314.9516 40   457.91  25m37.98s
80 -932.78563717  1314.9516 40   459.77  29m17.84s
90 -932.78419457  1314.9516 40   459.42  35m28.98s
100 -932.78387315  1314.9516 40   458.78  37m40.76s
110 -932.78425940  1314.9516 40   458.38  41m34.44s
120 -932.78459959  1314.9516 40   458.94  52m35.88s
130 -932.78422725  1314.9516 72   459.24  2h 0m
140 -932.78394222  1314.9516 72   458.91  2h 3m
150 -932.78396419  1314.9516 72   458.69  2h30m
my input file is:
C=9
A=5
for ECUT in 30 40 50 60 70 80 90 100 ; do
cat > camg2e$ECUT.in << EOF
 
calculation = 'scf'
prefix='camg2e$ECUT',
tstress = .true.
tprnfor = .true.
 /
 
ibrav=4, a=$A ,c=$C ,nat=12, ntyp=2,
ecutwfc=$ECUT ! ,ecutrho=480,
occupations='smearing',smearing="mv",degauss=0.02,
 /
 
diagonalization='david'
mixing_mode = 'plain'
mixing_beta = 0.7
conv_thr =  1.0d-8
 /
ATOMIC_SPECIES
 Mg  24.305  Mg.pw91-np-van.UPF
 Ca  40.078  Ca.pw91-nsp-van.UPF
ATOMIC_POSITIONS crystal
Ca  0.333   0.667   0.0668052
Ca  0.333   0.667   0.4331948
Ca  0.667   0.333   0.5668053
Ca  0.667   0.333   0.9331947
Mg  0.000   0.000   0.000
Mg  0.000   0.000   0.500
Mg  0.3397683   0.1698842   0.250
Mg  0.8301158   0.6602317   0.250
Mg  0.1698842   0.8301158   0.750
Mg  0.8301158   0.1698842   0.250
Mg  0.1698842   0.3397683   0.750
Mg  0.6602317   0.8301158   0.750
K_POINTS automatic
8 8 4 1 1 1
EOF
mpirun -np 4   pw.x -in camg2e$ECUT.in > camg2e$ECUT.out
   ENERGY=`grep ! camg2e$ECUT.out | cut -b 33-49`
   VOL=`grep volume camg2e$ECUT.out | cut -b 33-45 `
   KP=`grep points= camg2e$ECUT.out | cut -b 25-31`
   TIME=`grep "PWSCF  " camg2e$ECUT.out | cut -b 37-47`
   STRESS=`grep "total   stress" camg2e$ECUT.out | cut -b 72-78`
   FOR=`grep "Total force  " camg2e$ECUT.out`
   echo "$ECUT $ENERGY $ALAT $VOL $KP $STRESS $TIME $FOR"
sleep 60
   echo "$ECUT $ENERGY $ALAT $VOL $KP $STRESS $TIME $FOR" >> camg2r480.dat
done

Thank you for your help in advance

-- 
-Adwait
Ph.D. Student,
Gujarat University,
Gujarat, India.
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Re: [Pw_forum] No symmetry found

[Paolo Giannozzi]

On Fri, Oct 23, 2015 at 3:01 PM, efi dwi indari 
wrote:

>
> After a short discussion with my colleague, the choice of the k-point
> could lead to this error.
>

no: there is no relation between symmetry and k-points. Here some
explanations on ho symmetry works and why it doesn;t for you:

http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide/node20.html#SECTION000600190

Paolo
-- 
Paolo Giannozzi, Dept. Chemistry,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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[Pw_forum] No symmetry found

[efi dwi indari]

Dear all,

Currently I am calculating the electronic structure of Hybrid Perovskite
solar cells. The actual structure is tetrahedral but according to a
reference it can be approximated with simple cubic structure. Thus, I set 5
high symmetry k-points (gamma, X, M, R, and again gamma) in the input file.
When I run the program, I got 'no symmetry found' notification in the
output file.

After a short discussion with my colleague, the choice of the k-point could
lead to this error. Then, I deleted the gamma k-points since there was an
error led by gamma k-points in the previous calculation. However, I still
got the same error message.

I have googled the problem and I found this
http://qe-forge.org/pipermail/pw_forum/2011-August/096070.html
and this
http://qe-forge.org/pipermail/pw_forum/2011-August/096074.html

Yet, I am sorry, I could not get the solution from the later link. .

Below attached my files (both input and output) to have an idea about my
system.

Thank you in advance. Any help would be really appreciated.

Efi Dwi Indari
Institut Teknologi Bandung


MAI_231015a.scf.out
Description: Binary data


MAI_231015a.scf.in
Description: Binary data
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Re: [Pw_forum] phonon and soc

[Andrea Dal Corso]

When lspinorb is true the code produces .xml dynamical matrix files. You
have just to put the same name with .xml extension in the input of
q2r.x.

HTH,

Andrea

On Fri, 2015-10-23 at 14:40 +0200, Maedeh Zahedifar wrote:
> Dear all,
> In my calculation, which is phonon with soc, the calculation can not creat
> correct (.dyn).. it created  (.dyn1.xml)  instead of ( .dyn1).
> 
> Would you please tell me what is my problem?
> I just only add two items in my scf input :  lspinorb = .true.,
>   noncolin =
> .true.,
> 
> 
> Best,
> Maedeh Zahedifar
> ___
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-- 
Andrea Dal CorsoTel. 0039-040-3787428
SISSA, Via Bonomea 265  Fax. 0039-040-3787249
I-34136 Trieste (Italy) e-mail: dalco...@sissa.it


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[Pw_forum] phonon and soc

[Maedeh Zahedifar]

Dear all,
In my calculation, which is phonon with soc, the calculation can not creat
correct (.dyn).. it created  (.dyn1.xml)  instead of ( .dyn1).

Would you please tell me what is my problem?
I just only add two items in my scf input :  lspinorb = .true.,
  noncolin =
.true.,


Best,
Maedeh Zahedifar
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Re: [Pw_forum] Ionization in QE

[Giuseppe Mattioli]

Dear Vipul
You can do it by using, e.g., tot_charge=+1.0. Remember that you are not 
performing all-electron calculations in a GTO framework: a background charge 
density is added to your supercell in order to calculate Ewald's sums. This is 
going to shift the potential energy (and eigenvalues) of your charged 
cell wrt the neutral one.
HTH
Giuseppe

On Friday, October 23, 2015 03:22:32 PM Vipul Shivaji Ghemud wrote:
> I want to ionize my cluster i.e. I want to remove an electron from overall
> structure and not a specific atom, so that the charge distribution is
> uniform and overall charge is less by the charge of 1 electron. Similarly,
> I want to do it for cation


- Article premier - Les hommes naissent et demeurent
libres et ègaux en droits. Les distinctions sociales
ne peuvent être fondèes que sur l'utilitè commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et 
imprescriptibles de l'homme. Ces droits sont la libertè,
la propriètè, la sùretè et la rèsistance 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] Ionization in QE

[Vipul Shivaji Ghemud]

I want to ionize my cluster i.e. I want to remove an electron from overall
structure and not a specific atom, so that the charge distribution is
uniform and overall charge is less by the charge of 1 electron. Similarly,
I want to do it for cation
-- 
Vipul S. Ghemud
Ph.D. student.
Dept of Physics,
SPPU, Ganeshkhind,
Pune- 411007.

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[Pw_forum] Partial Charge Density in QE

[Vipul Shivaji Ghemud]

Can we get partial charge density in quantum espresso? If yes, how?


-- 
Vipul S. Ghemud
Ph.D. student.
Dept of Physics,
SPPU, Ganeshkhind,
Pune- 411007.

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[Pw_forum] problems computing cholesky

[邵德喜]

Dear everyone:
I'm sorry to disturb but I'm now confused for problems computing cholesky
when I do vc calculation with QE.
The CRASH file is as following:

 " task #16
 from  cdiaghg  : error #   185
  problems computing cholesky"
Then I also find that if I decrease the value of " ecutwfc" to 70, vc
calculation with QE can be executed successfully.
Any guidence and comments will be appreciated.
【The input is just as the following 】

 calculation = 'vc-relax' ,
restart_mode = 'from_scratch' ,
  prefix = 'Na3Bi_1' ,
  outdir =
'/fs08/home/js_dxshao/qe_work/qe_script_from_pclu/Na3Bi/I4-mmm/tmp' ,
  pseudo_dir =
'/fs08/home/js_dxshao/qe_work/qe_script_from_pclu/Na3Bi/I4-mmm' ,
   etot_conv_thr = 1.0E-5 ,
   forc_conv_thr = 1.0E-4 ,
 /
 
   ibrav = 0 ,
 nat = 8 ,
ntyp = 2 ,
 ecutwfc = 80 ,
 ecutrho = 640 ,
 occupations = 'smearing' ,
smearing = 'methfessel-paxton' ,
 degauss = 0.05 ,
 /
 
conv_thr = 1.0E-8 ,
 /
 
 /
 
   cell_dynamics = 'bfgs' ,
   press = 1 ,
 /
K_POINTS automatic
  7 7 5   0 0 0
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Re: [Pw_forum] Charge accumulation and depletion

[Giuseppe Mattioli]

Dear Jaret
You may do two (complementary) things:

1) a Deltarho map. a) Calculation of your whole system and usage of pp.x to 
extract the charge density (plot_num=0). b) two separate scf calculations 
of the insulator slab and metal slab in the same atomic position of the 
previous one and usage of pp.x to extract the charge densities. c) Subtract 
the charge densities calculated in b) to the charge densities calculated in a). 
If you open the obtained file with xcrysden you can visualize the 
charge displacement at the interface (menu tools --> data grid).

Something like this, which has been set up for a molecule/surface system...

export FILEA="molecule+surface"
export INPFILE=$FILEA-cha.inp
export OUTFILE=$FILEA-cha.out
echo " $FILEA"
echo " $INPFILE"
echo " $OUTFILE"
cat > $INPFILE << EOF
 
prefix  = '$FILEA'
outdir = '$TMP_DIR/'
filplot = '$FILEA-cha.dat'
plot_num= 0
 /
EOF
$PARA_PREFIX $ESPRESSO/pp.x $PARA_POSTFIX < $INPFILE >> $OUTFILE

export FILEB="molecule"
export INPFILE=$FILEB-cha.inp
export OUTFILE=$FILEB-cha.out
echo " $FILEB"
echo " $INPFILE"
echo " $OUTFILE"
cat > $INPFILE << EOF
 
prefix  = '$FILEB'
outdir = '$TMP_DIR/'
filplot = '$FILEB-cha.dat'
plot_num= 0
 /
EOF
$PARA_PREFIX $ESPRESSO/pp.x $PARA_POSTFIX < $INPFILE >> $OUTFILE


export FILEC="surface"
export INPFILE=$FILEC-cha.inp
export OUTFILE=$FILEC-cha.out
echo " $FILEC"
echo " $INPFILE"
echo " $OUTFILE"
cat > $INPFILE << EOF
 
prefix  = '$FILEC'
outdir = '$TMP_DIR/'
filplot = '$FILEC-cha.dat'
plot_num= 0
 /
EOF
$PARA_PREFIX $ESPRESSO/pp.x $PARA_POSTFIX < $INPFILE >> $OUTFILE

export FILE="rho-int-$FILEA"
export INPFILE=$FILE.inp
export OUTFILE=$FILE.out
echo " $FILE"
echo " $INPFILE"
echo " $OUTFILE"
cat > $INPFILE << EOF
 
 /
 
nfile = 3
filepp(1) = '$FILEA-cha.dat'
weight(1) = 1.0
filepp(2) = '$FILEB-cha.dat'
weight(2) = -1.0
filepp(3) = '$FILEC-cha.dat'
weight(3) = -1.0
iflag = 3
output_format = 5
fileout = '$FILE.plot'
e1(1) =1.0, e1(2)=1.0, e1(3) = 0.0,
e2(1) =0.0, e2(2)=0.0, e2(3) = 1.0,
nx=56, ny=40
 /
EOF
$PARA_PREFIX $ESPRESSO/pp.x $PARA_POSTFIX < $INPFILE >> $OUTFILE

2) Use projwfc.x to obtain (Lowdin) atomic charges of your whole system and of 
the separate slabs (you may also relax the slabs, in this case, to 
account for surface effects). Then you compare the atomic charges to look for 
charge displacement. Be aware that there is a spilling parameter at the 
end of the projwfc output which indicates how much of your charge density does 
not fit into the Lowding atomic partitioning. Your results are 
reasonably meaningful only if the spilling parameter is similar for all your 
calculations... You may also use the external Bader post processing to 
estimate atomic charges, but it requires (to be reliable) PAW or NC 
pseudopotentials and hand-adjusted very dense FFT grids. You may like to have a 
look here if you want to try

http://theory.cm.utexas.edu/henkelman/code/bader/

HTH
Giuseppe

On Friday, October 23, 2015 06:12:17 AM you wrote:
> Dear Giuseppe,My system is an interface between an insulator and half-metal.
> -Jaret
> AST, USA>Dear mahmoudASU
> 
> >First of all sign always your posts to this Forum with name and affiliation, 
> >please.
> >
> >There are many ways to calculate charge displacements (Deltarho plots, 
> >atomic charge calculations, ...), but their best usage depends on >the kind
> >of  charge displacement occurring in your system (molecule-surface 
> >interaction, charge transfer affecting dopants or defects in a >semiconductor
> >matrix, ...). Impossible to say more without knowing more...
> >
> >HTH
> >
> >Giuseppe  
> >
> >On Wednesday, October 21, 2015 11:42:37 PM Jaret Qi wrote:
> >> Hello QE users,Is there a way to calculate Charge accumulation and 
> >> depletion in quantum espresso, if so then how?
> >> -mahmoudASU


- Article premier - Les hommes naissent et demeurent
libres et ègaux en droits. Les distinctions sociales
ne peuvent être fondèes que sur l'utilitè commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et 
imprescriptibles de l'homme. Ces droits sont la libertè,
la propriètè, la sùretè et la rèsistance 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] Cohesive energy Potassium

[Giovanni Cantele]

just make a run with nat=1 and a supercell that is big enough to prevent 
interaction between the periodic replicas. You can use
K_POINTS { gamma}
in this case. Moreover, ecutwfc/ecutrho must be the SAME as all the other runs 
if you need to use the total energy of the isolated
atom to calculate the formation energy of something else.
Finally, be aware of the fact that for some atoms the ground state is magnetic, 
so that in those cases you need also to set the spin and starting_magnetization
variables.

I’m quite sure that after a careful search you find lot of examples in the QE 
tutorials, examples and documentation, that are always the best places where
to find all the needed information to start with.


Giovanni


> On 22 Oct 2015, at 18:07, SAHIDA KURESHI  wrote:
> 
> Dear Giovanni,
> 
> Thanks for detailed explanation. I am following your instruction. I am not 
> sure how to calculated isolated atom energy.
> 
> Thanks again,
> Sahida
> 
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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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Re: [Pw_forum] total energy for charged defects in semiconductors

[Paolo Giannozzi]

What I understood from the first paper you mention is that the recipe used
by QE is a good approximation to the correct term and it is fine for most
purposes.

P.

On Thu, Oct 22, 2015 at 10:18 PM, Mostafa Youssef  wrote:

> Dear  Manhong,
>
> As far I know the incosistency of treating charged defects within PAW
> formalism discussed in  PHYSICAL REVIEW B 89, 045116 (2014) has not been
> resolved in any pseudopotential code. I  wish I can devote more time  to
> study this paper more carefully.
>
> Regarding the second paper,  PHYSICAL REVIEW B 91, 024107 (2015), it
> suggests that the arbitrariness  in the reference of the electrostatic
> potential has a sizable effect on the pressure (stress) calculated by DFT
> codes for charged systems.  Figure 1 tells the whole story.  The authors
> suggested a method to correct for that given the bulk modulus (eleastic
> constants) and the deformation potential. of the host semiconductor.
> However, the paper is of concern if you plan to do variable cell
> relaxation.  Most of the charged defects papers focus on fixed volume
> calculations claiming that this is a good way to represent dilute limit of
> defects.
>
> In summary, if you plan to do fixed volume calculations, the second paper
> should not be of concern  (roughly speaking).  Resolving the inconsistency
> of the first paper is to be implemented. To avoid it one might use all
> electron code.
>
>
> M. Y.
> MIT
>
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-- 
Paolo Giannozzi, Dept. Chemistry,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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Re: [Pw_forum] Charge accumulation and depletion

[Jaret Qi]

Dear Giuseppe,My system is an interface between an insulator and half-metal.
-Jaret
AST, USA>Dear mahmoudASU

>First of all sign always your posts to this Forum with name and affiliation, 
>please.

>There are many ways to calculate charge displacements (Deltarho plots, atomic 
>charge calculations, ...), but their best usage depends on >the kind of 
>charge displacement occurring in your system (molecule-surface interaction, 
>charge transfer affecting dopants or defects in a >semiconductor matrix, 
>...). Impossible to say more without knowing more...

>HTH

>Giuseppe  

>On Wednesday, October 21, 2015 11:42:37 PM Jaret Qi wrote:
>> Hello QE users,Is there a way to calculate Charge accumulation and depletion 
>> in quantum espresso, if so then how?
>> -mahmoudASU

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