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, notifications@github.com 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

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[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, notifications@github.com 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?

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[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

[ypanhtu]

I used the Intelmpi/2018_update1 to install and run the code