[Pw_forum] Problem In Creating Contour 3D
Dear QE Users,
I am using Espresso-5.2.0 in Ubuntu 14.04 and facing an issue about
plotting the post-processing calculation.
I have obtained the charge density files to be plotted. However, when I
tried to run the command of plotrho.x, this following error appeared:
At line 44 of file plotrho.f90 (unit = 1, file = 'MAPIss.rho.dat')
Fortran runtime error: Bad real number in item 13 of list input
I had checked the plotrho.f90 file and could not identify a way to get rid
of the problem. FYI, I have the output files of pp.x calculation without
having a problem neither with memory usage or crash during the running
process.
Please kindly find both the input and plotrho.f90 files.
Input file:
outdir='/home/efidwiindari/MAPI/',
prefix='MAPIss'
plot_num=0,
filplot='MAPIss.rho.dat',
/
nfile=1,
iflag=3,
output_format=5,
fileout='MAPIsscontour3D.xsf'
e1(1)=1.0, e1(2)=0.0, e1(3)=0.0,
e2(1)=0.0, e2(2)=1.0, e2(3)=0.0,
e3(1)=0.0, e3(2)=0.0, e3(3)=1.0,
x0(1)=0.0, x0(2)=0.0, x0(3)=0.0,
nx=45, ny=45, nz=100,
/
plotrho.f90 file is attached below as the file is quite long. PS : line
number 44 is about unit vector which I do not have any idea why the problem
arose.
Furthermore, I did three calculations for three different systems and
unfortunately the problems were still the same. Any comment and/or
suggestions would be really appreciated.
Many thanks in advance.
Best Regards,
Efi Dwi Indari
Research Assistant, Bandung Institute of Technology
!
! Copyright (C) 2001-2007 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!---
PROGRAM plotrho
!---
! 2D contour plot - logarithmically or linearly spaced levels
! - Postscript printable output
! if " cplot" is called:
! - contour lines plus gray levels
! - negative values are shaded
! if "psplot" is called:
! - contour lines of various kinds (solid, dashed, etc)
!
IMPLICIT NONE
INTEGER, PARAMETER :: DP = selected_real_kind(14,200)
INTEGER, PARAMETER :: stdout=6
! for spline interpolation using essl toutines
INTEGER, PARAMETER :: nwrk = 1
real(DP) :: wrk (nwrk)
INTEGER, ALLOCATABLE :: ityp (:)
INTEGER :: nxi, nyi, nx, ny, i, j, k, nlevels, na, nat
real(DP), ALLOCATABLE :: rhoi(:,:), xi(:), yi(:)
real(DP), ALLOCATABLE :: rhoo(:,:), x (:), y (:)
real(DP), ALLOCATABLE :: z (:)
real(DP) :: xmin, xmax, ymin, ymax, rhomin, rhomax, rhoomin, rhoomax
real(DP) :: xdim, ydim, xs, ys, r0 (3), tau1 (3), tau2 (3)
real(DP), ALLOCATABLE :: tau (:,:)
real(DP) :: at (3, 3), a0
CHARACTER (len=256) :: filename, fileout, ans * 1
LOGICAL :: logarithmic_scale
CALL get_file ( filename )
OPEN (unit = 1, file = filename, form = 'formatted', status = 'old')
READ (1, * ) nxi, nyi
ALLOCATE ( xi(0:nxi), yi(0:nyi), rhoi(0:nxi,0:nyi) )
READ (1, * ) (xi (i), i = 0, nxi)
READ (1, * ) (yi (j), j = 0, nyi)
READ (1, * ) ( (rhoi (i, j), i = 0, nxi), j = 0, nyi)
READ (1, * ) r0
READ (1, * ) tau1
READ (1, * ) tau2
READ (1, * ) nat
IF (nat < 0 .or. nat > 100) THEN
WRITE( stdout, '("Error: unlikely number of atoms ",i4)') nat
STOP
ENDIF
ALLOCATE (tau (3,nat), ityp(nat) )
READ (1, * ) ( (tau (j, na), j = 1, 3), ityp (na), na = 1, nat)
READ (1, * ) a0
READ (1, * ) at
CLOSE (unit = 1)
!
WRITE( stdout, '("r0 : ",3f8.4)') r0
WRITE( stdout, '("tau1 : ",3f8.4)') tau1
WRITE( stdout, '("tau2 : ",3f8.4)') tau2
!
WRITE( stdout, '("read",i4," atomic positions")') nat
! WRITE( stdout,'("Atomic positions:")')
! WRITE( stdout,'(3f8.4)') ( (tau(j,na),j=1,3),na=1,nat)
WRITE( stdout, '("output file > ",$)')
READ (5, '(a)') fileout
WRITE( stdout, '("Read ",i3," *",i3," grid")') nxi+1, nyi+1
#ifdef __ESSL
!
! interpolation implemented only for ESSL routines ...
!
WRITE( stdout, '("nx, ny (output) > ",$)')
READ (5, * ) nx, ny
#else
nx = nxi
ny = nyi
#endif
ALLOCATE ( x(0:nx), y(0:ny), rhoo(0:nx,0:ny) )
xmin = xi (0)
xmax = xi (nxi)
DO i = 0, nx
x (i) = (xi (nxi) - xi (0) ) * dble (i) / dble (nx)
ENDDO
ymin = yi (0)
ymax = yi (nyi)
DO i = 0, ny
y (i) = (yi (nyi) - yi (0) ) * dble (i) / dble (ny)
ENDDO
#ifdef __ESSL
CALL dcsin2 (xi, yi, rhoi, nxi + 1, nyi + 1, nxi + 1, x, y, &
nx + 1, ny + 1, rhoo, nx + 1, wrk, nwrk)
#else
rhoo (0:nx, 0:ny) = rhoi (0:nx, 0:ny)
#endif
rhomin = minval (rhoo(0:nx, 0:ny))
rhomax = maxval (rhoo(0:nx, 0:ny))
IF (rhomin > 0.d0) THEN
WR
[Pw_forum] Fortran runtime error: Bad real number in item 13 of list input
Dear QE Users,
I am using Espresso-5.2.0 in Ubuntu 14.04 and facing an issue about
plotting the post-processing calculation.
I have obtained the charge density files to be plotted. However, when I
tried to run the command of plotrho.x, this following error appeared:
At line 44 of file plotrho.f90 (unit = 1, file = 'MAPIss.rho.dat')
Fortran runtime error: Bad real number in item 13 of list input
I had checked the plotrho.f90 and could not identify a way to get rid of
the problem. FYI, I have the output files of pp.x calculation without
having a problem neither with memory usage or crash during the running
process.
Please kindly find both the input and plotrho.f90 files.
Input file:
outdir='/home/efidwiindari/MAPI/',
prefix='MAPIss'
plot_num=0,
filplot='MAPIss.rho.dat',
/
nfile=1,
iflag=3,
output_format=5,
fileout='MAPIsscontour3D.xsf'
e1(1)=1.0, e1(2)=0.0, e1(3)=0.0,
e2(1)=0.0, e2(2)=1.0, e2(3)=0.0,
e3(1)=0.0, e3(2)=0.0, e3(3)=1.0,
x0(1)=0.0, x0(2)=0.0, x0(3)=0.0,
nx=45, ny=45, nz=100,
/
plotrho.f90 file is attached below as the file is quite long. PS : line
number 44 is about unit vector which I do not have any idea why the problem
arose.
Furthermore, I did three calculations for three different systems and
unfortunately the problems were still the same. Any comment and/or
suggestions would be really appreciated.
Many thanks in advance.
Best Regards,
Efi Dwi Indari
Research Assistant, Bandung Institute of Technology
!
! Copyright (C) 2001-2007 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!---
PROGRAM plotrho
!---
! 2D contour plot - logarithmically or linearly spaced levels
! - Postscript printable output
! if " cplot" is called:
! - contour lines plus gray levels
! - negative values are shaded
! if "psplot" is called:
! - contour lines of various kinds (solid, dashed, etc)
!
IMPLICIT NONE
INTEGER, PARAMETER :: DP = selected_real_kind(14,200)
INTEGER, PARAMETER :: stdout=6
! for spline interpolation using essl toutines
INTEGER, PARAMETER :: nwrk = 1
real(DP) :: wrk (nwrk)
INTEGER, ALLOCATABLE :: ityp (:)
INTEGER :: nxi, nyi, nx, ny, i, j, k, nlevels, na, nat
real(DP), ALLOCATABLE :: rhoi(:,:), xi(:), yi(:)
real(DP), ALLOCATABLE :: rhoo(:,:), x (:), y (:)
real(DP), ALLOCATABLE :: z (:)
real(DP) :: xmin, xmax, ymin, ymax, rhomin, rhomax, rhoomin, rhoomax
real(DP) :: xdim, ydim, xs, ys, r0 (3), tau1 (3), tau2 (3)
real(DP), ALLOCATABLE :: tau (:,:)
real(DP) :: at (3, 3), a0
CHARACTER (len=256) :: filename, fileout, ans * 1
LOGICAL :: logarithmic_scale
CALL get_file ( filename )
OPEN (unit = 1, file = filename, form = 'formatted', status = 'old')
READ (1, * ) nxi, nyi
ALLOCATE ( xi(0:nxi), yi(0:nyi), rhoi(0:nxi,0:nyi) )
READ (1, * ) (xi (i), i = 0, nxi)
READ (1, * ) (yi (j), j = 0, nyi)
READ (1, * ) ( (rhoi (i, j), i = 0, nxi), j = 0, nyi)
READ (1, * ) r0
READ (1, * ) tau1
READ (1, * ) tau2
READ (1, * ) nat
IF (nat < 0 .or. nat > 100) THEN
WRITE( stdout, '("Error: unlikely number of atoms ",i4)') nat
STOP
ENDIF
ALLOCATE (tau (3,nat), ityp(nat) )
READ (1, * ) ( (tau (j, na), j = 1, 3), ityp (na), na = 1, nat)
READ (1, * ) a0
READ (1, * ) at
CLOSE (unit = 1)
!
WRITE( stdout, '("r0 : ",3f8.4)') r0
WRITE( stdout, '("tau1 : ",3f8.4)') tau1
WRITE( stdout, '("tau2 : ",3f8.4)') tau2
!
WRITE( stdout, '("read",i4," atomic positions")') nat
! WRITE( stdout,'("Atomic positions:")')
! WRITE( stdout,'(3f8.4)') ( (tau(j,na),j=1,3),na=1,nat)
WRITE( stdout, '("output file > ",$)')
READ (5, '(a)') fileout
WRITE( stdout, '("Read ",i3," *",i3," grid")') nxi+1, nyi+1
#ifdef __ESSL
!
! interpolation implemented only for ESSL routines ...
!
WRITE( stdout, '("nx, ny (output) > ",$)')
READ (5, * ) nx, ny
#else
nx = nxi
ny = nyi
#endif
ALLOCATE ( x(0:nx), y(0:ny), rhoo(0:nx,0:ny) )
xmin = xi (0)
xmax = xi (nxi)
DO i = 0, nx
x (i) = (xi (nxi) - xi (0) ) * dble (i) / dble (nx)
ENDDO
ymin = yi (0)
ymax = yi (nyi)
DO i = 0, ny
y (i) = (yi (nyi) - yi (0) ) * dble (i) / dble (ny)
ENDDO
#ifdef __ESSL
CALL dcsin2 (xi, yi, rhoi, nxi + 1, nyi + 1, nxi + 1, x, y, &
nx + 1, ny + 1, rhoo, nx + 1, wrk, nwrk)
#else
rhoo (0:nx, 0:ny) = rhoi (0:nx, 0:ny)
#endif
rhomin = minval (rhoo(0:nx, 0:ny))
rhomax = maxval (rhoo(0:nx, 0:ny))
IF (rhomin > 0.d0) THEN
WRITE( stdo
[Pw_forum] Error in routine potinit (1): starting and expected charges differ
Dear all, I am now calculating nscf of my system : CsPbI3 with Quantum Espresso 5.0.2 in Ubuntu 14.04. Normally I never had an error while running nscf calculation but recently I got this notifications: Error in routine potinit (1): starting and expected charges differ FYI, the system has no total charge and I do not aim to change the charge too. There was a discussion found out on google that it may be due to the old version of compiler but this error only appeared in this CsPbI3 system while calculations of other systems were going well. Hence, I was thinking it is not a problem of compiler version. Besides, as I aim to compare the difference of smearing type, I also had run this calculation with 'mv' smearing but they both gave the same error message. Could any body please comment and/or give a suggestion for this case? Thank you very much in advance. Best Regards, Efi Dwi Indari Research Assistant at Institut Teknologi Bandung, Indonesia PS: Please kindly find below both the scf and nscf input files. scf input file : pseudo_dir='/share/apps/espresso-5.0.2/pseudo/', outdir='/home/efidwiindari/CsPI/', prefix='CsPIgs' wf_collect=.TRUE. verbosity='high' / ibrav=8, a=10.458100043501, b=4.8011834430401, c=17.776100068719696168, nat=5, ntyp=3, ecutwfc= 40.0, ecutrho= 320.0, occupations='smearing', smearing='mp', degauss=0.01, tot_charge=0.0, / mixing_beta=0.4, / ATOMIC_SPECIES Pb 207.20 Pb.pbe-dn-rrkjus_psl.0.2.2.UPF Cs 132.91 Cs.pbe-mt_bw.UPF I 126.90 I.pbe-n-rrkjus_psl.0.2.UPF ATOMIC_POSITIONS crystal Pb 0.0 0.0 0.0 Cs 0.5 0.5 0.5 I0.5 0.0 0.0 I0.0 0.5 0.0 I0.0 0.0 0.5 K_POINTS automatic 6 12 3 0 0 0 nscf input file: calculation='bands' pseudo_dir='/share/apps/espresso-5.0.2/pseudo/', outdir='/home/efidwiindari/CsPI/', prefix='CsPIgs' verbosity='high' wf_collect=.TRUE. / ibrav=8, a=10.458100043501, b=4.8011834430401, c=17.776100068719696168, nat=5, ntyp=3, ecutwfc= 40.0, ecutrho= 320.0, occupations='smearing', smearing='mp', degauss=0.01, nbnd=22, tot_charge=0.0, / mixing_beta=0.4, / / ATOMIC_SPECIES Pb 207.20 Pb.pbe-dn-rrkjus_psl.0.2.2.UPF I 126.90 I.pbe-n-rrkjus_psl.0.2.UPF Cs 132.91 Cs.pbe-mt_bw.UPF ATOMIC_POSITIONS crystal Pb 0.0 0.0 0.0 Cs 0.5 0.5 0.5 I0.5 0.0 0.0 I0.0 0.5 0.0 I0.0 0.0 0.5 K_POINTS 13 0.0 0.0 0.0 1 !G 0.5 0.0 0.0 2 !X 0.5 0.5 0.0 3 !S 0.0 0.5 0.0 4 !Y 0.0 0.0 0.0 5 !G 0.0 0.0 0.5 6 !Z 0.5 0.0 0.5 7 !U 0.5 0.5 0.5 8 !R 0.0 0.5 0.5 9 !T 0.0 0.0 0.5 10 !Z 0.0 0.5 0.5 11 !T 0.5 0.0 0.0 12 !X 0.5 0.5 0.5 13 !R ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Problem in running sumpdos.x
Dear QE Users,
I would like to sum up my pdos results contributed by different Iodine
ions. FYI, I am using quantum espresso-5.2.0 in Ubuntu 14.04
As what I have learned from previous discussion, I typed down this command
on the terminal:
~/Downloads/espresso-5.2.0/bin/sumpdos.x
~/FAPIis.pdos.pdos_atm#2(I)_wfc#1(s) ~/FAPIis.pdos.pdos_atm#3(I)_wfc#1(s)
~/FAPIis.pdos.pdos_atm#4(I)_wfc#1(s) > FAPIis.pdos.I_1(s).txt
I also have tried to use the '-f' and '-h' in the beginning. However, I
kept getting this error notification : bash: syntax error near unexpected
token `('
Could any body please comment on this issue? I would really appreciate it.
Thank you very much in advance.
Best Regards,
Efi Dwi Indari
Research Assistant at Institut Teknologi Bandung
___
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[Pw_forum] unexpected result of pdos calculation
Dear all, I am now calculating the PDOS of my system, with espresso-5.0.2 in ubuntu 14.04, which ended up with unexpected results. In my system, there are C,H,N, Pb, and I (H2N-CH-NH2). Thus, I expected to get the outermost atomic orbitals for each atom. However, I ended up with these files: /home/efidwiindari/FAPIms.pdos.pdos_tot /home/efidwiindari/FAPIms.pdos.pdos_atm#12(H)_wfc#1(s_j0.5) /home/efidwiindari/FAPIms.pdos.pdos_atm#11(H)_wfc#1(s_j0.5) /home/efidwiindari/FAPIms.pdos.pdos_atm#10(H)_wfc#1(s_j0.5) /home/efidwiindari/FAPIms.pdos.pdos_atm#9(H)_wfc#1(s_j0.5) /home/efidwiindari/FAPIms.pdos.pdos_atm#8(H)_wfc#1(s_j0.5) /home/efidwiindari/FAPIms.pdos.pdos_atm#7(N)_wfc#3(p_j1.5) /home/efidwiindari/FAPIms.pdos.pdos_atm#7(N)_wfc#2(p_j0.5) /home/efidwiindari/FAPIms.pdos.pdos_atm#7(N)_wfc#1(s_j0.5) /home/efidwiindari/FAPIms.pdos.pdos_atm#6(N)_wfc#3(p_j1.5) /home/efidwiindari/FAPIms.pdos.pdos_atm#6(N)_wfc#2(p_j0.5) /home/efidwiindari/FAPIms.pdos.pdos_atm#6(N)_wfc#1(s_j0.5) /home/efidwiindari/FAPIms.pdos.pdos_atm#5(C)_wfc#3(p_j1.5) /home/efidwiindari/FAPIms.pdos.pdos_atm#5(C)_wfc#2(p_j0.5) /home/efidwiindari/FAPIms.pdos.pdos_atm#5(C)_wfc#1(s_j0.5) /home/efidwiindari/FAPIms.pdos.pdos_atm#4(I)_wfc#3(p_j1.5) /home/efidwiindari/FAPIms.pdos.pdos_atm#4(I)_wfc#2(p_j0.5) /home/efidwiindari/FAPIms.pdos.pdos_atm#4(I)_wfc#1(s_j0.5) /home/efidwiindari/FAPIms.pdos.pdos_atm#3(I)_wfc#3(p_j1.5) /home/efidwiindari/FAPIms.pdos.pdos_atm#3(I)_wfc#2(p_j0.5) /home/efidwiindari/FAPIms.pdos.pdos_atm#3(I)_wfc#1(s_j0.5) /home/efidwiindari/FAPIms.pdos.pdos_atm#2(I)_wfc#3(p_j1.5) /home/efidwiindari/FAPIms.pdos.pdos_atm#2(I)_wfc#2(p_j0.5) /home/efidwiindari/FAPIms.pdos.pdos_atm#2(I)_wfc#1(s_j0.5) /home/efidwiindari/FAPIms.pdos.pdos_atm#1(Pb)_wfc#5(d_j2.5) /home/efidwiindari/FAPIms.pdos.pdos_atm#1(Pb)_wfc#4(d_j1.5) /home/efidwiindari/FAPIms.pdos.pdos_atm#1(Pb)_wfc#3(p_j1.5) /home/efidwiindari/FAPIms.pdos.pdos_atm#1(Pb)_wfc#2(p_j0.5) /home/efidwiindari/FAPIms.pdos.pdos_atm#1(Pb)_wfc#1(s_j0.5) The unexpected results that I meant are: 1. the existence of 3 p orbitals of C 2. there is no existence of 6s and 6p orbitals of Pb and 5s and 5p of I I have done several efforts, such as; applied denser k-mesh on nscf calculation, applied smearing, and also changed fully relativistic pseudo potential instead of scalar relativistic. Yet I still could not get what I expected. Please kindly find below my input file: outdir='/home/efidwiindari/Downloads/espresso-5.2.0/tempdir/FAPIms/', prefix='FAPIms', ngauss=1, Emin=-19.0, Emax=8.0, deltaE=0.1, filpdos='FAPIms.pdos' / PS. I decided the minimum and maximum values of energy from the information obtained when I executed plotband.x. Any suggestion and/or comment would be really appreciated. Thanks in advance. Best Regards, Efi Dwi Indari Research Assistant of Institut Teknologi Bandung ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] RE : Regarding PDOS
Dear Mr. Sushant Kumar Behera, I use gnuplot. There is a nice tutorial at this following link : http://people.duke.edu/~hpgavin/gnuplot.html Hope it helps. Best Regards, Efi Dwi Indari Research Assistant Institut Teknologi Bandung ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] error when executing projwfc.x
Dear All, I am using espresso-5.2.0 in Ubuntu 14.04 and have a problem when executing projwfc.x. I got the executable projwfc.x by entering 'make pw pp' on the terminal. There was no problem when I used this for the first time. However, when I executed for the second, third, and so on, I always found this error message: Serial version Reading data from directory: /home/efidwiindari/Desktop/espresso-5.2.0/tempdir/FAPIms/FAPIms.save %% Error in routine pw_readfile (1): error opening xml data file %% stopping ... All previous calculation were well with no error message. Please find below the input file: outdir='/home/efidwiindari/Desktop/espresso-5.2.0/tempdir/FAPIms/', prefix='FAPIms', ngauss=1, Emin=-19.0, Emax=8.0, deltaE=0.1, filpdos='FAPIms.pdos' / I used the same format and typing as above in many calculations (before I had a problem I posted beforehand https://www.mail-archive.com/pw_forum@pwscf.org/msg28026.html), Thank you for Ari Paavo Seitsonen for the help. It was really helpful. Yet, I don't know why lately I could not obtain the pdos output file. I have done the same tasks in different computer (with the same ubuntu and quantum espresso types) but still there is no improvement. The same errors are still there. Any comment and/or suggestion would really be appreciated. Thank you in advance. Best Regards, Efi Dwi Indari Research Assistant, Institut Teknologi Bandung ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] cannot get .projwfc.x bin in 5.x version
press-neb] Error 2 make[1]: Leaving directory `/home/efidwiindari/Downloads/espresso-5.2.0/install' make: *** [neb] Error 1 efidwiindari@efidwiindari-Aspire-E5-411:~/Downloads/espresso-5.2.0$ make link make: *** No rule to make target `link'. Stop. efidwiindari@efidwiindari-Aspire-E5-411:~/Downloads/espresso-5.2.0$ make links test -d bin || mkdir bin ( cd bin/ ; \ rm -f *.x ; \ for exe in ../*/*/*.x ../*/bin/* ; do \ if test ! -L $exe ; then ln -fs $exe . ; fi \ done ; \ [ -f ../WANT/wannier/dos.x ] && ln -fs ../WANT/wannier/dos.x ../bin/dos_want.x ; \ [ -f ../PP/src/dos.x ] && ln -fs ../PP/src/dos.x ../bin/dos.x ; \ [ -f ../WANT/wannier/bands.x ] && ln -fs ../WANT/wannier/bands.x ../bin/bands_want.x ; \ [ -f ../PP/src/dos.x ] && ln -fs ../PP/src/bands.x ../bin/bands.x ; \ [ -f ../W90/wannier90.x ] && ln -fs ../W90/wannier90.x ../bin/wannier90.x ; \ ) make: *** [links] Error 1 Then I moved to espresso-4.3.2 and yes, I got it but after several modification in the input file, (e.g. as the namelist and lsym=.true.) there was still error on the output file as shown below: # FROM IOTK LIBRARY, VERSION 1.2.0 # UNRECOVERABLE ERROR (ierr=-1) # ERROR IN: iotk_scan_dat (iotk_dat+CHARACTER1_0.f90:546) # CVS Revision: 1.27 # Dat not found name=CELL_SYMMETRY and below is the input file outdir='/home/efidwiindari/Downloads/espresso-4.3.2/tempdir/FAPIks/', prefix='FAPIks', ngauss=-1, Emin=-19.0, Emax=8.0, deltaE=0.1, lsym=.true. filpdos='FAPIks.pdos' / I also have tried to copy the bin and after ./configure, I typed make links since the link is broken (shown on the file type in the explorer). following is the error message on the terminal: test -d bin || mkdir bin ( cd bin/ ; \ rm -f *.x ; \ for exe in ../*/*/*.x ../*/bin/* ; do \ if test ! -L $exe ; then ln -fs $exe . ; fi \ done ; \ [ -f ../WANT/wannier/dos.x ] && ln -fs ../WANT/wannier/dos.x ../bin/dos_want.x ; \ [ -f ../PP/src/dos.x ] && ln -fs ../PP/src/dos.x ../bin/dos.x ; \ [ -f ../WANT/wannier/bands.x ] && ln -fs ../WANT/wannier/bands.x ../bin/bands_want.x ; \ [ -f ../PP/src/dos.x ] && ln -fs ../PP/src/bands.x ../bin/bands.x ; \ [ -f ../W90/wannier90.x ] && ln -fs ../W90/wannier90.x ../bin/wannier90.x ; \ ) make: *** [links] Error 1 Any comment and/or suggestion on this issue would be really appreciated. Thank you all for your time. Best Regards, Efi Dwi Indari Research Assistant, Bandung Institute of Technology ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Cannot obtained all expected eigenvalues
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 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Calculating stable lattice parameter for non-cubic structure
Dear All, Please let me repost my old question since it was considered as 'spam' in my mailbox: I am now on my way in determining stable lattice parameter of both orthorhombic and tetragonal structures. Previously everything was going well when I calculated the cubic one as I obtained the U-curve from which I got the value of stable lattice parameter which corresponds to the lowest total energy. Yet, when I move forward to the orthorhombic and tetragonal ones and when I varied one of the lattice parameters (while the other(s) remain(s) constant), I could not obtain the U-curve. Instead, I got a linear curve, with lower total energy as I go to smaller lattice parameter. Does anyone have any idea how to deal with this issue? I have already googled but unfortunately not yet found any solution. My idea for tetragonal structure is to approximate it as pseudocubic one; yet I still do not have any idea what to do with the orthorombic one. Any help would be really appreciated. Thank you in advance. Best Regards, Efi Dwi Indari Research assistant, Bandung Institute of Technology ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Error while parsing atomic position card.
Dear all, I am now calculating a perovskite structure crystal, i.e. Formamidinium lead halide. I have already succeeded in visualizing the structure with Xcrysden. Surprisingly, I got an error message regarding to the structure : Error while parsing atomic position card. Please find attached the scf input file. I would really appreciate your help on this case. Thank you in advance. Best Regards, Efi Dwi Indari Research assistant at Physics Department Bandung Institute of Technology FAPIa.in Description: Binary data ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Error in routine read_rho_xml (1): dimensions do not match
Dear all, I am now calculating the DOS of CsPbI3 using espresso-5.2.0 and would like to know the contribution of each atom. I succeeded in the calculation of Pb2+ and I3-, but I failed when I proceeded Cs+ nscf calculation. The error was as written on the title: Error in routine read_rho_xml (1): dimensions do not match It was my first time to have an error in nscf calculation. Since the scf calculation was going well, I have no idea why this error appeared. I have followed a discussion on http://qe-forge.org/pipermail/pw_forum/2014-October/105331.html but it is different case. Please find below my scf (input and output) and nscf input files. I would really appreciate your help on this case. Thank you in advance. Sincerely, Efi Cs+c.nscf.in Description: Binary data Cs+c.out Description: Binary data Cs+c.in Description: Binary data ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Charge is wrong : smearing is needed
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 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] No symmetry found
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 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
