EPW Forum

Dear developers,

I have run through pw, ph and w90, but failed when calculating the electron-phonon matrix elements. The error message is listed as follows. Could you please tell me how to fix this problem? Thank you very much!

Best regards,
Hao Zhang

PseudoPot. # 1 for Mo read from file:
./Mo_ONCV_PBE_sr.upf
MD5 check sum: f6cd2699259e285988a5451c48631988
Pseudo is Norm-conserving, Zval = 14.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1526 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2

PseudoPot. # 2 for S read from file:
./S_ONCV_PBE_sr.upf
MD5 check sum: 349606e8212f885553119adf97947dd6
Pseudo is Norm-conserving, Zval = 6.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1146 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
EPW : 1.39s CPU 4.85s WALL

EPW : 2.33s CPU 5.79s WALL


-------------------------------------------------------------------
Using mos2.ukk from disk
-------------------------------------------------------------------


Calculating kgmap

Progress kgmap: ########################################
kmaps : 0.33s CPU 0.63s WALL ( 1 calls)
Symmetries of Bravais lattice: 8
Symmetries of crystal: 2

Reading interatomic force constants

Read Z* and epsilon
IFC last -0.0000455
Norm of the difference between old and new effective charges: 0.0000000
Norm of the difference between old and new force-constants: 0.0002234
Imposed crystal ASR

Finished reading ifcs

*** Error in `/public/src/qe/qe66/q-e/bin/epw.x': corrupted size vs. prev_size: 0x00000000094025c0 ***
======= Backtrace: =========
/usr/lib64/libc.so.6(+0x7f5e4)[0x2b81f22ed5e4]
/usr/lib64/libc.so.6(+0x82dd4)[0x2b81f22f0dd4]
/usr/lib64/libc.so.6(__libc_malloc+0x4c)[0x2b81f22f384c]
/public/src/qe/qe66/q-e/bin/epw.x[0xfcc0ae]
/public/src/qe/qe66/q-e/bin/epw.x[0xf96c19]
/public/src/qe/qe66/q-e/bin/epw.x[0xf9b46c]
/public/src/qe/qe66/q-e/bin/epw.x[0xd136f2]
/public/src/qe/qe66/q-e/bin/epw.x[0x642281]
/public/src/qe/qe66/q-e/bin/epw.x[0x43521f]
/public/src/qe/qe66/q-e/bin/epw.x[0x409fc2]
/public/src/qe/qe66/q-e/bin/epw.x[0x40937e]
/usr/lib64/libc.so.6(__libc_start_main+0xf5)[0x2b81f2290445]
/public/src/qe/qe66/q-e/bin/epw.x[0x409229]
======= Memory map: ========
00400000-012f9000 r-xp 00000000 00:29 61517545 /public/src/qe/qe66/q-e/EPW/src/epw.x
014f8000-01780000 rw-p 00ef8000 00:29 61517545 /public/src/qe/qe66/q-e/EPW/src/epw.x
01780000-02cdf000 rw-p 00000000 00:00 0
033d4000-0b47e000 rw-p 00000000 00:00 0 [heap]
2b81ea804000-2b81ea826000 r-xp 00000000 08:04 269738 /usr/lib64/ld-2.17.so
2b81ea826000-2b81ea9b1000 rw-p 00000000 00:00 0
2b81ea9b1000-2b81ea9d4000 rw-s 00000000 00:13 2110646 /dev/shm/Intel_MPI_jOOPtk (deleted)
2b81ea9d4000-2b81ea9f7000 rw-s 00000000 00:13 2110647 /dev/shm/Intel_MPI_srzHG0 (deleted)
2b81ea9f7000-2b81eaa1d000 rw-p 00000000 00:00 0
2b81eaa25000-2b81eaa26000 r--p 00021000 08:04 269738 /usr/lib64/ld-2.17.so
2b81eaa26000-2b81eaa27000 rw-p 00022000 08:04 269738 /usr/lib64/ld-2.17.so
2b81eaa27000-2b81eaa28000 rw-p 00000000 00:00 0
2b81eaa28000-2b81eb2fc000 r-xp 00000000 00:29 38048471 /public/software/compiler/intel/composer_xe_2018.2.199/compilers_and_libraries_2018.2.199/linux/mkl/lib/intel64_lin/libmkl_intel_lp64.so
2b81eb2fc000-2b81eb4fb000 ---p 008d4000 00:29 38048471 /public/software/compiler/intel/composer_xe_2018.2.199/compilers_and_libraries_2018.2.199/linux/mkl/lib/intel64_lin/libmkl_intel_lp64.so
2b81eb4fb000-2b81eb4fd000 r--p 008d3000 00:29 38048471 /public/software/compiler/intel/composer_xe_2018.2.199/compilers_and_libraries_2018.2.199/linux/mkl/lib/intel64_lin/libmkl_intel_lp64.so

Dear Hao Zhang:

Reading interatomic force constants

Read Z* and epsilon
IFC last -0.0000455
Norm of the difference between old and new effective charges: 0.0000000
Norm of the difference between old and new force-constants: 0.0002234
Imposed crystal ASR

Finished reading ifcs

Is the above message the last part of your EPW output file?

I assume that you correctly generated the input data to EPW using pp.py.

Also, please provide all inputs (scf.in, nscf.in, ph.in, and epw.in)?
Regarding epw inputs, please provide two inputs, one for the generation of ukk file and the other for the restart loading ukk file.

Sincerely,

H. Lee

Dear Lee,

Thanks for the reply. I have attached the input files here. Since I met this error in the process of generating electron-phonon matrix elements, I only attached the epw.in for this purpose here.

Thank you very mcuh!

Hao

Dear Hao Zhang:

It seems that you are using EPW v5.3 included in QE v6.6.
As you can see in the Releases page at https://docs.epw-code.org/doc/Releases.html , starting from EPW v5.3, you should not use "nosym=.true." in nscf.in .

If your nscf calculation doesn't generate more k points than you provided, please just remove "nosym=.true.".
If your nscf calculation generates more k points than you provided, please try " calculation='bands' " instead of " calculation='nscf' " without using any symmetry-related flag such as nosym.

( Excerpt from the Releases page at https://docs.epw-code.org/doc/Releases.html )

Removal of q-point list in the EPW input: In order to generate the q-point list from the symmetry of the system, we shouldn’t use nosym=.true. in nscf calculations. If nscf calculation generates more k points than you provided, you have to use calculation='bands' instead of calculation='nscf' without using any symmetry-related flag such as nosym.

Sincerely,

H. Lee

Dear Lee,

Thank you very much! It works. I have a question regarding the polaron calculations. I used the following tags in the epw.in, as attached here. But it does not work, outputting nothing about polaron in the log file. Could you please tell me how to fix this problem? Thank you very much!

Best regards,
Hao ZHang

----------tags i used----------
! polaron
restart_polaron=.true.
model_vertex=.true.
polaron_wf=.true.

hlee wrote: ↑Sat Sep 19, 2020 3:14 pm Dear Hao Zhang:

It seems that you are using EPW v5.3 included in QE v6.6.
As you can see in the Releases page at https://docs.epw-code.org/doc/Releases.html , starting from EPW v5.3, you should not use "nosym=.true." in nscf.in .

If your nscf calculation doesn't generate more k points than you provided, please just remove "nosym=.true.".
If your nscf calculation generates more k points than you provided, please try " calculation='bands' " instead of " calculation='nscf' " without using any symmetry-related flag such as nosym.

( Excerpt from the Releases page at https://docs.epw-code.org/doc/Releases.html )

Removal of q-point list in the EPW input: In order to generate the q-point list from the symmetry of the system, we shouldn’t use nosym=.true. in nscf calculations. If nscf calculation generates more k points than you provided, you have to use calculation='bands' instead of calculation='nscf' without using any symmetry-related flag such as nosym.

Sincerely,

H. Lee

Dear Hao Zhang:

Polaron module is not publicly available; it is not included in the EPW v5.3 and will be included in the future.

Sincerely,

H. Lee