Error in `/lustre/home/rencong/qe-7.3.1/EPW/bin/epw.x': corrupted size vs. prev_size: 0x0000000005f42a00

Post here questions linked with issue while running the EPW code

Moderator: stiwari

Post Reply
yq_zhao
Posts: 30
Joined: Sun Mar 28, 2021 1:06 pm
Affiliation: condensed state physics

Error in `/lustre/home/rencong/qe-7.3.1/EPW/bin/epw.x': corrupted size vs. prev_size: 0x0000000005f42a00

Post by yq_zhao »

Dear developers,

I am using the 5.8 version of epw to calculate superconducting temperature, andI 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,
yq Zhao

This is epw.out

Code: Select all

     Running Wannier90
 
     Wannier Function centers (cartesian, alat) and spreads (ang):
 
     (   0.48856   0.28736   1.11037) :  19.76757
     (   0.47993   0.26447   1.12227) :  19.87931
     (   0.50260   0.23876   1.00346) :   7.24241
     (   0.50005   0.24167   1.00410) :   7.35486
     (   0.50174   0.34022   1.00010) :   6.63926
     (   0.50321   0.34087   1.00567) :   8.75539
     (   0.49528   0.30552   1.62489) :  19.74703
     (   0.49160   0.25892   1.63391) :  20.01576
     (   0.50271   0.24121   1.73859) :   7.84369
     (   0.50204   0.24117   1.74189) :   6.02403
     (   0.50180   0.34175   1.74160) :   7.21103
     (   0.50306   0.34337   1.74035) :   6.87259
     (   0.50447   0.29350   0.00155) :  17.67998
     (   0.50702   0.29303   0.00732) :  17.81560
 
     -------------------------------------------------------------------
     WANNIER      :    162.79s CPU    241.23s WALL (       1 calls)
     -------------------------------------------------------------------

     Calculating kgmap

     Progress kgmap: ########################################
     kmaps        :      0.08s CPU      0.61s WALL (       1 calls)
     Symmetries of Bravais lattice:  24
     Symmetries of crystal:           2


     ===================================================================
     irreducible q point #    1
     ===================================================================

     Symmetries of small group of q:  2
          in addition sym. q -> -q+G:
 
     Number of q in the star =    1
     List of q in the star:
          1   0.000000000   0.000000000   0.000000000
     Imposing acoustic sum rule on the dynamical matrix
 
        q(    1 ) = (   0.0000000   0.0000000   0.0000000 )
*** Error in `/lustre/home/rencong/qe-7.3.1/EPW/bin/epw.x': corrupted size vs. prev_size: 0x0000000005f42a00 ***
======= Backtrace: =========
/lib64/libc.so.6(+0x7f5e4)[0x7f64082305e4]
/lib64/libc.so.6(+0x82dd4)[0x7f6408233dd4]
/lib64/libc.so.6(__libc_malloc+0x4c)[0x7f640823684c]
/lustre/home/rencong/qe-7.3.1/EPW/bin/epw.x[0x12b2e9c]
/lustre/home/rencong/qe-7.3.1/EPW/bin/epw.x[0x120d6fc]
/lustre/home/rencong/qe-7.3.1/EPW/bin/epw.x[0x6ff074]
/lustre/home/rencong/qe-7.3.1/EPW/bin/epw.x[0x6ba7ae]
/lustre/home/rencong/qe-7.3.1/EPW/bin/epw.x[0x43e23e]
/lustre/home/rencong/qe-7.3.1/EPW/bin/epw.x[0x40817b]
/lustre/home/rencong/qe-7.3.1/EPW/bin/epw.x[0x40749e]
/lib64/libc.so.6(__libc_start_main+0xf5)[0x7f64081d3445]
/lustre/home/rencong/qe-7.3.1/EPW/bin/epw.x[0x4073a9]
======= Memory map: ========
00400000-015ad000 r-xp 00000000 4f9:2c566 144116833434211853             /lustre/home/rencong/qe-7.3.1/EPW/src/epw.x
017ad000-017b0000 r-xp 011ad000 4f9:2c566 144116833434211853             /lustre/home/rencong/qe-7.3.1/EPW/src/epw.x
017b0000-01aa0000 rwxp 011b0000 4f9:2c566 144116833434211853             /lustre/home/rencong/qe-7.3.1/EPW/src/epw.x
01aa0000-03080000 rwxp 00000000 00:00 0 
036ee000-09ad4000 rwxp 00000000 00:00 0                                  [heap]
7f63a86db000-7f63d091d000 rwxp 00000000 00:00 0 
7f63d9c33000-7f63db6f0000 rwxp 00000000 00:00 0 
7f63e8000000-7f63e8021000 rwxp 00000000 00:00 0 
7f63e8021000-7f63ec000000 ---p 00000000 00:00 0 
7f63ed19b000-7f63f1921000 rwxp 00000000 00:00 0 
7f63f1921000-7f63f55e9000 r-xp 00000000 00:29 85463415                   /opt/intel/compilers_and_libraries_2018.1.163/linux/mkl/lib/intel64_lin/libmkl_avx512.so
7f63f55e9000-7f63f57e8000 ---p 03cc8000 00:29 85463415                   /opt/intel/compilers_and_libraries_2018.1.163/linux/mkl/lib/intel64_lin/libmkl_avx512.so
7f63f57e8000-7f63f57ef000 r-xp 03cc7000 00:29 85463415                   /opt/intel/compilers_and_libraries_2018.1.163/linux/mkl/lib/intel64_lin/libmkl_avx512.so
7f63f57ef000-7f63f57fa000 rwxp 03cce000 00:29 85463415                   /opt/intel/compilers_and_libraries_2018.1.163/linux/mkl/lib/intel64_lin/libmkl_avx512.so
7f63f57fa000-7f63f57fe000 rwxp 00000000 00:00 0 
7f63f58ae000-7f63f6900000 rwxp 00000000 00:00 0 
7f63f6900000-7f63f6973000 rwxs 00000000 00:13 8861932                    /dev/shm/Intel_MPI_bu8SfM (deleted)
7f63f6973000-7f63f69e6000 rwxs 00000000 00:13 8861931                    /dev/shm/Intel_MPI_nW69a8 (deleted)
7f63f69e6000-7f63f6b0c000 rwxp 00000000 00:00 0 
7f63f6b0c000-7f63f6b7f000 rwxs 00000000 00:13 8861930                    /dev/shm/Intel_MPI_FBfClv (deleted)
7f63f6b7f000-7f63f6e40000 rwxp 00000000 00:00 0 
7f63f6e40000-7f6407d8f000 rwxs 00000000 00:13 8861929                    /dev/shm/Intel_MPI_fYCNxS (deleted)
7f6407d8f000-7f6407d99000 r-xp 00000000 08:04 11280988                   /usr/lib64/libnuma.so.1
7f6407d99000-7f6407f99000 ---p 0000a000 08:04 11280988                   /usr/lib64/libnuma.so.1
7f6407f99000-7f6407f9a000 r-xp 0000a000 08:04 11280988                   /usr/lib64/libnuma.so.1
7f6407f9a000-7f6407f9b000 rwxp 0000b000 08:04 11280988                   /usr/lib64/libnuma.so.1
7f6407f9b000-7f6407fb0000 r-xp 00000000 08:04 11272211                   /usr/lib64/libgcc_s-4.8.5-20150702.so.1
7f6407fb0000-7f64081af000 ---p 00015000 08:04 11272211                   /usr/lib64/libgcc_s-4.8.5-20150702.so.1
7f64081af000-7f64081b0000 r-xp 00014000 08:04 11272211                   /usr/lib64/libgcc_s-4.8.5-20150702.so.1
7f64081b0000-7f64081b1000 rwxp 00015000 08:04 11272211                   /usr/lib64/libgcc_s-4.8.5-20150702.so.1
7f64081b1000-7f6408374000 r-xp 00000000 08:04 11279791                   /usr/lib64/libc-2.17.so
7f6408374000-7f6408573000 ---p 001c3000 08:04 11279791                   /usr/lib64/libc-2.17.so
7f6408573000-7f6408577000 r-xp 001c2000 08:04 11279791                   /usr/lib64/libc-2.17.so
7f6408577000-7f6408579000 rwxp 001c6000 08:04 11279791                   /usr/lib64/libc-2.17.so
7f6408579000-7f640857e000 rwxp 00000000 00:00 0 
7f640857e000-7f640867f000 r-xp 00000000 08:04 11279799                   /usr/lib64/libm-2.17.so
7f640867f000-7f640887e000 ---p 00101000 08:04 11279799                   /usr/lib64/libm-2.17.so
7f640887e000-7f640887f000 r-xp 00100000 08:04 11279799                   /usr/lib64/libm-2.17.so
7f640887f000-7f6408880000 rwxp 00101000 08:04 11279799                   /usr/lib64/libm-2.17.so
7f6408880000-7f6408897000 r-xp 00000000 08:04 11279817                   /usr/lib64/libpthread-2.17.so
7f6408897000-7f6408a96000 ---p 00017000 08:04 11279817                   /usr/lib64/libpthread-2.17.so
7f6408a96000-7f6408a97000 r-xp 00016000 08:04 11279817                   /usr/lib64/libpthread-2.17.so
7f6408a97000-7f6408a98000 rwxp 00017000 08:04 11279817                   /usr/lib64/libpthread-2.17.so
7f6408a98000-7f6408a9c000 rwxp 00000000 00:00 0 
7f6408a9c000-7f6408aa3000 r-xp 00000000 08:04 11279821                   /usr/lib64/librt-2.17.so
7f6408aa3000-7f6408ca2000 ---p 00007000 08:04 11279821                   /usr/lib64/librt-2.17.so
7f6408ca2000-7f6408ca3000 r-xp 00006000 08:04 11279821                   /usr/lib64/librt-2.17.so
7f6408ca3000-7f6408ca4000 rwxp 00007000 08:04 11279821                   /usr/lib64/librt-2.17.so
7f6408ca4000-7f6408ca6000 r-xp 00000000 08:04 11279797                   /usr/lib64/libdl-2.17.so
7f6408ca6000-7f6408ea6000 ---p 00002000 08:04 11279797                   /usr/lib64/libdl-2.17.so
7f6408ea6000-7f6408ea7000 r-xp 00002000 08:04 11279797                   /usr/lib64/libdl-2.17.so
7f6408ea7000-7f6408ea8000 rwxp 00003000 08:04 11279797                   /usr/lib64/libdl-2.17.so
7f6408ea8000-7f640955c000 r-xp 00000000 00:29 85595688                   /opt/intel/compilers_and_libraries_2018.1.163/linux/mpi/intel64/lib/release_mt/libmpi.so.12.0
7f640955c000-7f640975b000 ---p 006b4000 00:29 85595688                   /opt/intel/compilers_and_libraries_2018.1.163/linux/mpi/intel64/lib/release_mt/libmpi.so.12.0
7f640975b000-7f6409796000 rwxp 006b3000 00:29 85595688                   /opt/intel/compilers_and_libraries_2018.1.163/linux/mpi/intel64/lib/release_mt/libmpi.so.12.0
7f6409796000-7f6409b2d000 rwxp 00000000 00:00 0 
7f6409b2d000-7f6409cab000 r-xp 00000000 00:29 85595654                   /opt/intel/compilers_and_libraries_2018.1.163/linux/mpi/intel64/lib/libmpifort.so.12.0
7f6409cab000-7f6409eab000 ---p 0017e000 00:29 85595654                   /opt/intel/compilers_and_libraries_2018.1.163/linux/mpi/intel64/lib/libmpifort.so.12.0
7f6409eab000-7f6409eb2000 rwxp 0017e000 00:29 85595654                   /opt/intel/compilers_and_libraries_2018.1.163/linux/mpi/intel64/lib/libmpifort.so.12.0
7f6409eb2000-7f6409ed6000 rwxp 00000000 00:00 0 
7f6409ed6000-7f640bde8000 r-xp 00000000 00:29 85463417                   /opt/intel/compilers_and_libraries_2018.1.163/linux/mkl/lib/intel64_lin/libmkl_core.so
7f640bde8000-7f640bfe8000 ---p 01f12000 00:29 85463417                   /opt/intel/compilers_and_libraries_2018.1.163/linux/mkl/lib/intel64_lin/libmkl_core.so
7f640bfe8000-7f640bff0000 r-xp 01f12000 00:29 85463417                   /opt/intel/compilers_and_libraries_2018.1.163/linux/mkl/lib/intel64_lin/libmkl_core.so
7f640bff0000-7f640c012000 rwxp 01f1a000 00:29 85463417                   /opt/intel/compilers_and_libraries_2018.1.163/linux/mkl/lib/intel64_lin/libmkl_core.so
7f640c012000-7f640c069000 rwxp 00000000 00:00 0 
7f640c069000-7f640d160000 r-xp 00000000 00:29 85463425                   /opt/intel/compilers_and_libraries_2018.1.163/linux/mkl/lib/intel64_lin/libmkl_sequential.so
7f640d160000-7f640d35f000 ---p 010f7000 00:29 85463425                   /opt/intel/compilers_and_libraries_2018.1.163/linux/mkl/lib/intel64_lin/libmkl_sequential.so
7f640d35f000-7f640d362000 r-xp 010f6000 00:29 85463425                   /opt/intel/compilers_and_libraries_2018.1.163/linux/mkl/lib/intel64_lin/libmkl_sequential.so
7f640d362000-7f640d377000 rwxp 010f9000 00:29 85463425                   /opt/intel/compilers_and_libraries_2018.1.163/linux/mkl/lib/intel64_lin/libmkl_sequential.so
7f640d377000-7f640dc4c000 r-xp 00000000 00:29 85463420                   /opt/intel/compilers_and_libraries_2018.1.163/linux/mkl/lib/intel64_lin/libmkl_intel_lp64.so
7f640dc4c000-7f640de4b000 ---p 008d5000 00:29 85463420                   /opt/intel/compilers_and_libraries_2018.1.163/linux/mkl/lib/intel64_lin/libmkl_intel_lp64.so
7f640de4b000-7f640de4d000 r-xp 008d4000 00:29 85463420                   /opt/intel/compilers_and_libraries_2018.1.163/linux/mkl/lib/intel64_lin/libmkl_intel_lp64.so
7f640de4d000-7f640de5f000 rwxp 008d6000 00:29 85463420                   /opt/intel/compilers_and_libraries_2018.1.163/linux/mkl/lib/intel64_lin/libmkl_intel_lp64.so
7f640de5f000-7f640de65000 rwxp 00000000 00:00 0 
7f640de65000-7f640de87000 r-xp 00000000 08:04 11279784                   /usr/lib64/ld-2.17.so
7f640de89000-7f640e04b000 rwxp 00000000 00:00 0 
7f640e061000-7f640e086000 rwxp 00000000 00:00 0 
7f640e086000-7f640e087000 r-xp 00021000 08:04 11279784                   /usr/lib64/ld-2.17.so
7f640e087000-7f640e088000 rwxp 00022000 08:04 11279784                   /usr/lib64/ld-2.17.so
7f640e088000-7f640e089000 rwxp 00000000 00:00 0 
7fff5e1ce000-7fff5ee19000 rwxp 00000000 00:00 0                          [stack]
7fff5efc2000-7fff5efc4000 r-xp 00000000 00:00 0                          [vdso]
ffffffffff600000-ffffffffff601000 r-xp 00000000 00:00 0                  [vsyscall]

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   PID 62116 RUNNING AT cu11
=   EXIT CODE: 134
=   CLEANING UP REMAINING PROCESSES
=   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   PID 62116 RUNNING AT cu11
=   EXIT CODE: 6
=   CLEANING UP REMAINING PROCESSES
=   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
   Intel(R) MPI Library troubleshooting guide:
      https://software.intel.com/node/561764
===================================================================================
This is epw.in

Code: Select all

&inputepw
  prefix      = 'PbTaSe2',
  amass(1)    = 180.9479
  amass(2)    = 207.2
  amass(3)    = 78.96
  outdir      = './'

  ep_coupling = .true.
  elph        = .true.
  epbwrite    = .true.
  epbread     = .false.

  epwwrite = .true.
  epwread  = .false.

  etf_mem     =  1 

  nbndsub     =  14,

  wannierize  = .true.
  num_iter    = 500
  dis_froz_max= 16.8
  dis_froz_min= 7.8
  dis_win_max = 12
  dis_win_min = 9
  proj(1)     = 'Se:p'
  proj(2)     = 'Pb:p'
  proj(3)     = 'Ta:d'

  iverbosity  = 2

  eps_acustic = 2.0    ! Lowest boundary for the phonon frequency 
  ephwrite    = .true. ! Writes .ephmat files used when Eliasberg = .true.

  fsthick     = 0.4  ! eV
  degaussw    = 0.10 ! eV
  nsmear      = 1
  delta_smear = 0.04 ! eV

  degaussq     = 0.5 ! meV
  nqstep       = 500

  eliashberg  = .true.

  laniso = .true.
  limag = .true.
  lpade = .true.

  conv_thr_iaxis = 1.0d-4

  wscut = 1.0   ! eV   Upper limit over frequency integration/summation in the Elisashberg eq

  nstemp   = 1     ! Nr. of temps
  temps    = 0.3 ! K  provide list of temperetures OR (nstemp and temps = tempsmin  tempsmax for even space mode)

  nsiter   = 500

  muc     = 0.16

  dvscf_dir   = '../phonons/save'
  
  nk1         = 12
  nk2         = 12
  nk3         = 4

  nq1         = 6
  nq2         = 6
  nq3         = 2

  mp_mesh_k = .true.
  nkf1 = 60
  nkf2 = 60
  nkf3 = 20

  nqf1 = 30
  nqf2 = 30
  nqf3 = 10
 /
This is nscf.in

Code: Select all

&CONTROL
	calculation='nscf',
	outdir='./',
	prefix='PbTaSe2',
	pseudo_dir='../',
	verbosity='high',
	forc_conv_thr=3.88938e-5,
/
&SYSTEM
	ibrav=0,
	nat=4,
	ntyp=3,
	ecutwfc=40,
        noncolin=.true.
        lspinorb=.true.
	occupations='smearing',
	smearing='methfessel-paxton',
	degauss=0.02,
        starting_magnetization(1)=0,
        starting_magnetization(2)=0,
        starting_magnetization(3)=0,
        nosym=.true.
/
&ELECTRONS
	diagonalization='david',
	conv_thr=1.D-6,
	mixing_mode='plain',
	electron_maxstep=200
/
&IONS
	ion_dynamics='bfgs'
&CELL
/
ATOMIC_SPECIES
        Ta 180.9479 Ta.upf
        Pb 207.2 Pb_ONCV_PBE_FR-1.0.upf
        Se 78.96 Se_ONCV_PBE_FR-1.1.upf
CELL_PARAMETERS {angstrom}
	3.42000000	0.00000000	0.00000000
       -1.71000000	2.96180688	0.00000000
	0.00000000	0.00000000	9.37000000
ATOMIC_POSITIONS (angstrom)
Ta            0.0042339926        0.0024444968        4.6908565484
Pb            1.7156798730        0.9905482396        0.0053385849
Se            1.7142294954        0.9897108636        3.0200978920
Se            1.7142322529        0.9897124558        6.3616160950
K_POINTS crystal
576
  0.00000000  0.00000000  0.00000000  1.736111e-03
  0.00000000  0.00000000  0.25000000  1.736111e-03
  0.00000000  0.00000000  0.50000000  1.736111e-03
  0.00000000  0.00000000  0.75000000  1.736111e-03
  0.00000000  0.08333333  0.00000000  1.736111e-03
  0.00000000  0.08333333  0.25000000  1.736111e-03
  0.00000000  0.08333333  0.50000000  1.736111e-03
  0.00000000  0.08333333  0.75000000  1.736111e-03
  0.00000000  0.16666667  0.00000000  1.736111e-03
  0.00000000  0.16666667  0.25000000  1.736111e-03
  0.00000000  0.16666667  0.50000000  1.736111e-03
  0.00000000  0.16666667  0.75000000  1.736111e-03
  0.00000000  0.25000000  0.00000000  1.736111e-03
  0.00000000  0.25000000  0.25000000  1.736111e-03
  0.00000000  0.25000000  0.50000000  1.736111e-03
  0.00000000  0.25000000  0.75000000  1.736111e-03
  0.00000000  0.33333333  0.00000000  1.736111e-03
  0.00000000  0.33333333  0.25000000  1.736111e-03
  0.00000000  0.33333333  0.50000000  1.736111e-03
  0.00000000  0.33333333  0.75000000  1.736111e-03
  0.00000000  0.41666667  0.00000000  1.736111e-03
  0.00000000  0.41666667  0.25000000  1.736111e-03
  0.00000000  0.41666667  0.50000000  1.736111e-03
  0.00000000  0.41666667  0.75000000  1.736111e-03
  0.00000000  0.50000000  0.00000000  1.736111e-03
  0.00000000  0.50000000  0.25000000  1.736111e-03
  0.00000000  0.50000000  0.50000000  1.736111e-03
  0.00000000  0.50000000  0.75000000  1.736111e-03
  0.00000000  0.58333333  0.00000000  1.736111e-03
  0.00000000  0.58333333  0.25000000  1.736111e-03
  0.00000000  0.58333333  0.50000000  1.736111e-03
  0.00000000  0.58333333  0.75000000  1.736111e-03
  0.00000000  0.66666667  0.00000000  1.736111e-03
  0.00000000  0.66666667  0.25000000  1.736111e-03
  0.00000000  0.66666667  0.50000000  1.736111e-03
  0.00000000  0.66666667  0.75000000  1.736111e-03
  0.00000000  0.75000000  0.00000000  1.736111e-03
  0.00000000  0.75000000  0.25000000  1.736111e-03
  0.00000000  0.75000000  0.50000000  1.736111e-03
  0.00000000  0.75000000  0.75000000  1.736111e-03
  0.00000000  0.83333333  0.00000000  1.736111e-03
  0.00000000  0.83333333  0.25000000  1.736111e-03
  0.00000000  0.83333333  0.50000000  1.736111e-03
  0.00000000  0.83333333  0.75000000  1.736111e-03
  0.00000000  0.91666667  0.00000000  1.736111e-03
  0.00000000  0.91666667  0.25000000  1.736111e-03
  0.00000000  0.91666667  0.50000000  1.736111e-03
  0.00000000  0.91666667  0.75000000  1.736111e-03
  0.08333333  0.00000000  0.00000000  1.736111e-03
  0.08333333  0.00000000  0.25000000  1.736111e-03
  0.08333333  0.00000000  0.50000000  1.736111e-03
  0.08333333  0.00000000  0.75000000  1.736111e-03
  0.08333333  0.08333333  0.00000000  1.736111e-03
  0.08333333  0.08333333  0.25000000  1.736111e-03
  0.08333333  0.08333333  0.50000000  1.736111e-03
  0.08333333  0.08333333  0.75000000  1.736111e-03
  0.08333333  0.16666667  0.00000000  1.736111e-03
  0.08333333  0.16666667  0.25000000  1.736111e-03
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Shashi
Posts: 8
Joined: Mon Feb 12, 2024 2:21 pm
Affiliation: SUNY Binghamton

Re: Error in `/lustre/home/rencong/qe-7.3.1/EPW/bin/epw.x': corrupted size vs. prev_size: 0x0000000005f42a00

Post by Shashi »

Hi Zhao,

It looks like the error message indicates a memory issue. I have a few suggestions that might help.

First, the Wannierization seems problematic. As shown in your output file, the spread of some Wannier centers is unusually large, around 17-20 Ang, which is quite unexpected. I suggest adjusting the orbitals and froz_max parameters to achieve a better Wannierization.

Once you've improved the Wannierization, if the memory error persists, please let us know.

Best regards,
Shashi
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yq_zhao
Posts: 30
Joined: Sun Mar 28, 2021 1:06 pm
Affiliation: condensed state physics

Re: Error in `/lustre/home/rencong/qe-7.3.1/EPW/bin/epw.x': corrupted size vs. prev_size: 0x0000000005f42a00

Post by yq_zhao »

Hi Shashi

Thanks for your reply
I followed your advice and modified froz_max. The Wannier Center expansion did shrink, but it was of limited help in resolving errors. I even modified the Froz window range to 0,1 eV near the Fermi level, and the resulting Wannier center extension is:

MMN calculated

Running Wannier90

Wannier Function centers (cartesian, alat) and spreads (ang):

(0.50438 0.29255 1.07196) : 3.16327
(0.50916 0.28861 1.06921) : 1.82930
(0.49232 0.29073 1.03855) : 6.97086
(0.48352 0.25581 1.00479) : 3.89154
(0.49143 0.28272 1.04642) : 7.81521
(0.49770 0.31340 1.00561) : 3.70698
(0.49765 0.28030 1.68774) : 1.76481
(0.49988 0.28332 1.68355) : 1.90184
(0.50800 0.26039 1.73456) : 3.02203
(0.50322 0.25932 1.74144) : 2.87692
(0.50124 0.33195 1.73427) : 3.03257
(0.50130 0.32902 1.74015) : 2.93887
(0.53833 0.29791 0.75585) : 11.93333
(0.50278 0.29080-0.71479) : 2.31259

-------------------------------------------------------------------
WANNIER: 176.79s CPU 254.07s WALL (1 calls)
-------------------------------------------------------------------
The error has not changed. If you have other methods, I hope you can tell me

Best regards,
Zhao

Code: Select all

epwwrite = .true.
  epwread  = .false.

  etf_mem     =  1

  nbndsub     =  14,

  wannierize  = .true.
  num_iter    = 500
  dis_froz_max= 10.9
  dis_froz_min= 10.8
  dis_win_max = 10.9
  dis_win_min = 10.8
  proj(1)     = 'Se:p'
  proj(2)     = 'Pb:p'
  proj(3)     = 'Ta:d'

  iverbosity  = 2

  eps_acustic = 2.0    ! Lowest boundary for the phonon frequency
  ephwrite    = .true. ! Writes .ephmat files used when Eliasberg = .true.
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