SternheimerGW not compiling with QE 6.5

[janardhanhl]

SternheimerGW not compiling with QE 6.5 exit with errors.
Error is mentioned as follows

Error: Symbol ‘ftau’ referenced at (1) not found in module ‘symm_base’
unfold_w.f90:79:41:

CALL gmap_sym(num_g_corr, nsym, s, ftau, gmapsym, eigv, invs)
1
Error: Symbol ‘ftau’ at (1) has no IMPLICIT type
/home/catalyst/qe-6.5/SternheimerGW-0.15_QE6.3/../make.inc:16: recipe for target 'unfold_w.o' failed
make[3]: *** [unfold_w.o] Error 1
make[3]: Leaving directory '/home/catalyst/qe-6.5/SternheimerGW-0.15_QE6.3/algo/symmetry/src'
Makefile:24: recipe for target 'all' failed
make[2]: *** [all] Error 2
make[2]: Leaving directory '/home/catalyst/qe-6.5/SternheimerGW-0.15_QE6.3/algo/symmetry'
Makefile:38: recipe for target 'module' failed
make[1]: *** [module] Error 1
make[1]: Leaving directory '/home/catalyst/qe-6.5/SternheimerGW-0.15_QE6.3/algo'
Makefile:24: recipe for target 'all' failed
make: *** [all] Error 2

[giannozz]

ftau is no longer a global variable. It must be replaced by ft(1)*nr1, ft(2)*nr2, ft(3)*nr3.

[janardhanhl]

changed ftau in source file but this is leading to another error

USE symm_base, ONLY : nsym, s, time_reversal, ft(1)*nr1, ft(2)*nr2, ft(3)*nr3, invs, &
1
Error: Syntax error in USE statement at (1)
unfold_w.f90:72:20:

invsymq = ALL ( s(:,:,nsymq/2+1) == -s(:,:,1) )
1
Error: Syntax error in argument list at (1)
unfold_w.f90:51:39:

INTEGER :: gmapsym(num_g_corr,nsym)
1
Error: Symbol ‘nsym’ at (1) has no IMPLICIT type
unfold_w.f90:79:46:

CALL gmap_sym(num_g_corr, nsym, s, ft(1)*nr1, ft(2)*nr2, ft(3)*nr3, gmapsym, eigv, invs)
1
Error: Symbol ‘nr1’ at (1) has no IMPLICIT type
unfold_w.f90:79:57:

CALL gmap_sym(num_g_corr, nsym, s, ft(1)*nr1, ft(2)*nr2, ft(3)*nr3, gmapsym, eigv, invs)
1
Error: Symbol ‘nr2’ at (1) has no IMPLICIT type
unfold_w.f90:79:68:

CALL gmap_sym(num_g_corr, nsym, s, ft(1)*nr1, ft(2)*nr2, ft(3)*nr3, gmapsym, eigv, invs)
1
Error: Symbol ‘nr3’ at (1) has no IMPLICIT type
unfold_w.f90:63:35:

call smallg_q (xq, 1, at, nsym, s, sym, minus_q)
1
Error: Symbol ‘s’ at (1) has no IMPLICIT type
unfold_w.f90:64:26:

IF ( .not. time_reversal ) minus_q = .false.
1
Error: Symbol ‘time_reversal’ at (1) has no IMPLICIT type
unfold_w.f90:125:45:

             scrcoul_out(ig, gmapsym(igp, invs(sym_ig(ig))), iwim) = scrcoul_tmp(igp, iwim)*phase
                                         1

Error: Function ‘invs’ at (1) has no IMPLICIT type
/home/catalyst/qe-6.5/SternheimerGW-0.15_QE6.3/../make.inc:16: recipe for target 'unfold_w.o' failed
make[5]: *** [unfold_w.o] Error 1
make[5]: Leaving directory '/home/catalyst/qe-6.5/SternheimerGW-0.15_QE6.3/algo/symmetry/src'
Makefile:24: recipe for target 'all' failed
make[4]: *** [all] Error 2
make[4]: Leaving directory '/home/catalyst/qe-6.5/SternheimerGW-0.15_QE6.3/algo/symmetry'
Makefile:38: recipe for target 'module' failed
make[3]: *** [module] Error 1
make[3]: Leaving directory '/home/catalyst/qe-6.5/SternheimerGW-0.15_QE6.3/algo'
Makefile:24: recipe for target 'all' failed
make[2]: *** [all] Error 2
make[2]: Leaving directory '/home/catalyst/qe-6.5/SternheimerGW-0.15_QE6.3'
plugins_makefile:277: recipe for target 'SternheimerGW' failed
make[1]: *** [SternheimerGW] Error 2
make[1]: Leaving directory '/home/catalyst/qe-6.5/install'
Makefile:270: recipe for target 'SternheimerGW' failed
make: *** [SternheimerGW] Error 1

[martin-schlipf]

SternheimerGW is currently not ported to QE 6.5. You can use it with QE 6.3 or ask Feliciano Giustino whether someone already took over maintaining the code.

…

On Sat, 22 Feb 2020, 07:29 janardhanhl, ***@***.***> wrote: changed ftau in source file but this is leading to another error USE symm_base, ONLY : nsym, s, time_reversal, ft(1)*nr1, ft(2)*nr2, ft(3)*nr3, invs, & 1 Error: Syntax error in USE statement at (1) unfold_w.f90:72:20: invsymq = ALL ( s(:,:,nsymq/2+1) == -s(:,:,1) ) 1 Error: Syntax error in argument list at (1) unfold_w.f90:51:39: INTEGER :: gmapsym(num_g_corr,nsym) 1 Error: Symbol ‘nsym’ at (1) has no IMPLICIT type unfold_w.f90:79:46: CALL gmap_sym(num_g_corr, nsym, s, ft(1)*nr1, ft(2)*nr2, ft(3)*nr3, gmapsym, eigv, invs) 1 Error: Symbol ‘nr1’ at (1) has no IMPLICIT type unfold_w.f90:79:57: CALL gmap_sym(num_g_corr, nsym, s, ft(1)*nr1, ft(2)*nr2, ft(3)*nr3, gmapsym, eigv, invs) 1 Error: Symbol ‘nr2’ at (1) has no IMPLICIT type unfold_w.f90:79:68: CALL gmap_sym(num_g_corr, nsym, s, ft(1)*nr1, ft(2)*nr2, ft(3)*nr3, gmapsym, eigv, invs) 1 Error: Symbol ‘nr3’ at (1) has no IMPLICIT type unfold_w.f90:63:35: call smallg_q (xq, 1, at, nsym, s, sym, minus_q) 1 Error: Symbol ‘s’ at (1) has no IMPLICIT type unfold_w.f90:64:26: IF ( .not. time_reversal ) minus_q = .false. 1 Error: Symbol ‘time_reversal’ at (1) has no IMPLICIT type unfold_w.f90:125:45: scrcoul_out(ig, gmapsym(igp, invs(sym_ig(ig))), iwim) = scrcoul_tmp(igp, iwim)*phase 1 Error: Function ‘invs’ at (1) has no IMPLICIT type /home/catalyst/qe-6.5/SternheimerGW-0.15_QE6.3/../make.inc:16: recipe for target 'unfold_w.o' failed make[5]: *** [unfold_w.o] Error 1 make[5]: Leaving directory '/home/catalyst/qe-6.5/SternheimerGW-0.15_QE6.3/algo/symmetry/src' Makefile:24: recipe for target 'all' failed make[4]: *** [all] Error 2 make[4]: Leaving directory '/home/catalyst/qe-6.5/SternheimerGW-0.15_QE6.3/algo/symmetry' Makefile:38: recipe for target 'module' failed make[3]: *** [module] Error 1 make[3]: Leaving directory '/home/catalyst/qe-6.5/SternheimerGW-0.15_QE6.3/algo' Makefile:24: recipe for target 'all' failed make[2]: *** [all] Error 2 make[2]: Leaving directory '/home/catalyst/qe-6.5/SternheimerGW-0.15_QE6.3' plugins_makefile:277: recipe for target 'SternheimerGW' failed make[1]: *** [SternheimerGW] Error 2 make[1]: Leaving directory '/home/catalyst/qe-6.5/install' Makefile:270: recipe for target 'SternheimerGW' failed make: *** [SternheimerGW] Error 1 — You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub <#5?email_source=notifications&email_token=AF67WIMUWYZXH2MW2BGCQQLREDA6PA5CNFSM4KZIDE22YY3PNVWWK3TUL52HS4DFVREXG43VMVBW63LNMVXHJKTDN5WW2ZLOORPWSZGOEMUYROY#issuecomment-589924539>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AF67WIL2VEANHN4FDBLMJBTREDA6PANCNFSM4KZIDE2Q> .

[janardhanhl]

Another doubt is if I take the executables of SternheimerGW-0.15_QE6.3 compiled from 6.3,
Is code is compatible with the output from QE 6.5?

[martin-schlipf]

I have not tested that. It depends if the output of QE is still consistent.

…

On Sat, 22 Feb 2020, 07:38 janardhanhl, ***@***.***> wrote: Another doubt is if I take the executables of SternheimerGW-0.15_QE6.3 compiled from 6.3, Is code is compatible with the output from QE 6.5? — You are receiving this because you commented. Reply to this email directly, view it on GitHub <#5?email_source=notifications&email_token=AF67WIKWI2BEQP7ROG5CXY3REDCABA5CNFSM4KZIDE22YY3PNVWWK3TUL52HS4DFVREXG43VMVBW63LNMVXHJKTDN5WW2ZLOORPWSZGOEMUYWPI#issuecomment-589925181>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AF67WIOFX323OEKL243D2E3REDCABANCNFSM4KZIDE2Q> .

[janardhanhl]

Thank you @giannozz and @martin-schlipf

[giannozz]

The output of QE has changed very little since v.6.3 but data files have changed a lot.

[giannozz]

Note however that as long as generic QE code "read_file" is used to read QE files and to store data into modules, the difference in file format should be invisible

[giannozz]

With this patch, it compiles. Not sure it works. though
qe6.5.txt

[ypanhtu]

Dear Dr. giannozz, how to use this qe6.5.txt patch to install it mannually with QE6.5 under the python3 environment? Thank you so much.

[giannozz]

"patch -p1 < qe6.5.txt" should work. If it doesn't, look inside the patch, it's self-explanatory. Note however that if you have difficulties with such a simple problem, it is unlikely that you will manage to install and run a complex code. By the way, python3 has no relation whatsoever with the patch and with the compilation of a fortran code.

[ypanhtu]

Thank you giannozz. This patch works. However, an error appear as I follow the eaxmples such as example03_BN, the error information is that, how to solve this issue, thank you again.

        ######## T E R N H E I M E R           http://www.sternheimergw.org/
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      ###       ##                  #######        #                      #
      ###                         ##       ###     #          ##          #
       ###                      ##            #     #         ##         #
        #####                  #                     #       #  #       #

/// ##### \\ # # # # #
/// #### \\ # # # # #
/// ### \\ # ######### # # # #
((( ### ))) # # # # # #
\\ ### ### /// # # # # # #
\\ ### ### /// # # # # # #
\\ ### ### /// # ## ### ###
########## ########### # #

 Program SternheimerGW v.0.15 starts on 18Jun2020 at 20: 9:17 

 This program is part of the open-source Quantum ESPRESSO suite
 for quantum simulation of materials; please cite
     "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
     "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
      URL http://www.quantum-espresso.org", 
 in publications or presentations arising from this work. More details at
 http://www.quantum-espresso.org/quote

 Parallel version (MPI), running on     8 processors

 MPI processes distributed on     1 nodes
 R & G space division:  proc/nbgrp/npool/nimage =       8

 Please cite SternheimerGW as:
     M. Schlipf, H. Lambert, N. Zibouche, and F. Giustino, SternheimerGW,
     paper in preparation, URL http://www.sternheimergw.org

 To increase the reproducibility of your results you can mention the
 git description of this version: unknown

 other relevant papers:
     H. Lambert and F. Giustino, Phys. Rev. B 88, 075117 (2013)
     F. Giustino, M. L. Cohen, and S. G. Louie, Phys. Rev. B 81, 115105 (2010)

 Reading xml data from directory:

 ./tmp/bn.save/

 IMPORTANT: XC functional enforced from input :
 Exchange-correlation= PBE
                       (   1   4   3   4   0   0   0)
 Any further DFT definition will be discarded
 Please, verify this is what you really want


 Parallelization info
 --------------------
 sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
 Min          23      23      7                  911      911     175
 Max          24      24      8                  924      924     184
 Sum         187     187     61                 7349     7349    1439

 Reading collected, re-writing distributed wavefunctions


 Coulomb Perturbations for ( 8, 8, 1,)  uniform grid of q-points
 (  10q-points):
   N         xq(1)         xq(2)         xq(3) 
   1   0.000000000   0.000000000   0.000000000
   2   0.000000000   0.144337532   0.000000000
   3   0.000000000   0.288675065   0.000000000
   4   0.000000000   0.433012597   0.000000000
   5   0.000000000  -0.577350129   0.000000000
   6   0.125000000   0.216506299   0.000000000
   7   0.125000000   0.360843831   0.000000000
   8   0.125000000   0.505181363   0.000000000
   9   0.250000000   0.433012597   0.000000000
  10   0.250000000   0.577350129   0.000000000

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine ggens (2):
mismatch in number of G-vectors
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

 stopping ...

[ypanhtu]

When changing the pbs script to "mpiexec.hydra gw.x -npool 8 < gw.in >& gw.out", the new error is that,

.....................

.................

 Starting wfcs are    8 atomic wfcs

 Calculation of q =    0.0100000   0.0000000   0.0000000

 Band Structure Calculation
 Davidson diagonalization with overlap

Fatal error in PMPI_Comm_size: Invalid communicator, error stack:
PMPI_Comm_size(124): MPI_Comm_size(comm=0x0, size=0x7fff1a3c4190) failed
PMPI_Comm_size(78).: Invalid communicator