General discussion around the EPW software

Moderator: hlee

ray
Posts: 7
Joined: Mon Mar 14, 2022 1:19 am
Affiliation: physics

Dear Developers,
I tried to use EPW 5.4.1 to calculate the superconducting properties and met running error with the information,
Could you please tell me how to fix this problem? Thank you!
Ray

epw1.out:

Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file

===================================================================
Memory usage: VmHWM = 1461Mb
VmPeak = 4443Mb
===================================================================

Using uniform q-mesh: 4 4 4
Size of q point mesh for interpolation: 64
Using uniform MP k-mesh: 8 8 8
Size of k point mesh for interpolation: 150
Max number of k points per pool: 20

Fermi energy coarse grid = 9.372454 eV

Fermi energy is calculated from the fine k-mesh: Ef = 13.941903 eV

Warning: check if difference with Fermi level fine grid makes sense

===================================================================

ibndmin = ***** ebndmin = ********* eV
ibndmax = 0 ebndmax = ********* eV

Number of ep-matrix elements per pool : -562015068 ~= ******* Kb (@ 8 bytes/ DP)
We only need to compute 0 q-points

===================================================================
Memory usage: VmHWM = 1461Mb
VmPeak = 4443Mb
===================================================================

Fermi surface calculation on fine mesh
Fermi level (eV) = 13.941903
-99999 bands within the Fermi window

===================================================================
Solve anisotropic Eliashberg equations
===================================================================

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
error opening file ./sh3.ephmat/freq
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...

the epw1.in is listed as follows:
&inputepw
prefix = 'sh3',
amass(1) = 24.31,
amass(2) = 50.94,
amass(3) = 1.008,
outdir = './'
dvscf_dir = '../phonon/save'
restart = .true.

ep_coupling = .true.
elph = .true.

epwwrite = .true.

etf_mem = 1

wannierize = .true.
nbndsub = 28

num_iter = 200
dis_froz_max = 4.5
proj(1) = 'Mg:s;px;py;pz'
proj(2) = 'V:d'
proj(3) = 'H:s'

iverbosity = 2

fsthick = 0.2 ! eV
degaussw = 0.05 ! eV
fermi_plot = .true.
ephwrite = .true.
eliashberg = .true.

laniso = .true.
limag = .true.

nsiter = 500
conv_thr_iaxis = 1.0d-3
wscut = 0.5 ! eV
muc = 0.05

nstemp = 3
temps = 10 20

nk1 = 6
nk2 = 6
nk3 = 6

nq1 = 2
nq2 = 2
nq3 = 2

mp_mesh_k = .true.
nkf1 = 8
nkf2 = 8
nkf3 = 8

nqf1 = 4
nqf2 = 4
nqf3 = 4
/

the construction of Wannier functions
Attachments
DRV2)YPTO@MRPH4{_288RFN.png (59.78 KiB) Viewed 879 times

hlee
Posts: 378
Joined: Thu Aug 03, 2017 12:24 pm
Affiliation: The University of Texas at Austin

Dear ray:

It seems that you have troubles when restarting the calculations.
Could you confirm that (1) you are restarting calculations and (2) you have all necessary files for restart?

Sincerely,

H. Lee

ray
Posts: 7
Joined: Mon Mar 14, 2022 1:19 am
Affiliation: physics

Dear Dr. H. Lee

Thanks for your reply, I removed the "restart" parameter and recalculated it, but I have a another problem now. the e-ph coupling strength in my output file is zero.

epw.in

Code: Select all

``````--
&inputepw
prefix      = 'sh3',
amass(1)    = 24.31,
amass(2)    = 50.94,
amass(3)    = 1.008,
outdir      = './'
dvscf_dir   = '../phonon/save'

ep_coupling = .true.
elph        = .true.

epwwrite    = .true.

etf_mem     =  1

wannierize  = .true.
nbndsub     =  28

num_iter    = 200
dis_froz_max = 4.5
proj(1)     = 'Mg:s;px;py;pz'
proj(2)     = 'V:d'
proj(3)     = 'H:s'

iverbosity  = 2

fsthick     = 1   ! eV
degaussw    = 0.05  ! eV

fermi_plot  = .true.
ephwrite    = .true.
eliashberg  = .true.

laniso      = .true.
limag       = .true.

nsiter      = 500
conv_thr_iaxis = 1.0d-3
wscut       = 0.5  ! eV
muc         = 0.1

nstemp      = 3
temps       = 10  20

nk1         = 6
nk2         = 6
nk3         = 6

nq1         = 2
nq2         = 2
nq3         = 2

mp_mesh_k   = .true.
nkf1        = 40
nkf2        = 40
nkf3        = 40

nqf1        = 20
nqf2        = 20
nqf3        = 20
/
``````
epw.out

Code: Select all

``````
===================================================================
irreducible q point #    6
===================================================================

Symmetries of small group of q: 16
in addition sym. q -> -q+G:

Number of q in the star =    1
List of q in the star:
1  -0.111186075  -0.111186075  -0.110995849

q(    8 ) = (  -0.1111861  -0.1111861  -0.1109958 )

Band disentanglement is used: nbndsub =   28
Use zone-centred Wigner-Seitz cells
Number of WS vectors for electrons      343
Number of WS vectors for phonons       27
Number of WS vectors for electron-phonon       27
Maximum number of cores for efficient parallelization     1134
Results may improve by using use_ws == .TRUE.

Velocity matrix elements calculated

Bloch2wane:          1 /          8
Bloch2wane:          2 /          8
Bloch2wane:          3 /          8
Bloch2wane:          4 /          8
Bloch2wane:          5 /          8
Bloch2wane:          6 /          8
Bloch2wane:          7 /          8
Bloch2wane:          8 /          8

Bloch2wanp:          1 /          2
Bloch2wanp:          2 /          2

Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file

===================================================================
Memory usage:  VmHWM =      1284Mb
VmPeak =      5104Mb
===================================================================

Using uniform q-mesh:   20  20  20
Size of q point mesh for interpolation:       8000
Using uniform MP k-mesh:   40  40  40
Size of k point mesh for interpolation:       9702
Max number of k points per pool:              486

Fermi energy coarse grid =   9.372692 eV

Fermi energy is calculated from the fine k-mesh: Ef =  13.892011 eV

Warning: check if difference with Fermi level fine grid makes sense

===================================================================

ibndmin =    28  ebndmin =    12.893 eV
ibndmax =    28  ebndmax =    13.712 eV

Number of ep-matrix elements per pool :        10206 ~=   79.73 Kb (@ 8 bytes/ DP)
Number selected, total            100            222
Number selected, total            200            356
Number selected, total            300            476
Number selected, total            400            715
Number selected, total            500            833
Number selected, total            600           1080
Number selected, total            700           1202
Number selected, total            800           1483
Number selected, total            900           1617
Number selected, total           1000           1943
Number selected, total           1100           2340
Number selected, total           1200           5460
Number selected, total           1300           5639
Number selected, total           1400           5984
Number selected, total           1500           6305
Number selected, total           1600           6437
Number selected, total           1700           6722
Number selected, total           1800           6845
Number selected, total           1900           7106
Number selected, total           2000           7226
Number selected, total           2100           7464
Number selected, total           2200           7590
Number selected, total           2300           7720
Number selected, total           2400           7944
We only need to compute     2447 q-points

Nr. of irreducible k-points on the uniform grid:      4851

Finish mapping k+sign*q onto the fine irreducibe k-mesh and writing .ikmap file

Nr irreducible k-points within the Fermi shell =       509 out of      4851

Progression iq (fine) =        100/      2447
Progression iq (fine) =        200/      2447
Progression iq (fine) =        300/      2447
Progression iq (fine) =        400/      2447
Progression iq (fine) =        500/      2447
Progression iq (fine) =        600/      2447
Progression iq (fine) =        700/      2447
Progression iq (fine) =        800/      2447
Progression iq (fine) =        900/      2447
Progression iq (fine) =       1000/      2447
Progression iq (fine) =       1100/      2447
Progression iq (fine) =       1200/      2447
Progression iq (fine) =       1300/      2447
Progression iq (fine) =       1400/      2447
Progression iq (fine) =       1500/      2447
Progression iq (fine) =       1600/      2447
Progression iq (fine) =       1700/      2447
Progression iq (fine) =       1800/      2447
Progression iq (fine) =       1900/      2447
Progression iq (fine) =       2000/      2447
Progression iq (fine) =       2100/      2447
Progression iq (fine) =       2200/      2447
Progression iq (fine) =       2300/      2447
Progression iq (fine) =       2400/      2447
Fermi level (eV) =    0.138920107841539D+02
DOS(states/spin/eV/Unit Cell) =   -0.391600303065263D-07
Electron smearing (eV) =    0.500000000000000D-01
Fermi window (eV) =    0.100000000000000D+01

Finish writing .ephmat files

===================================================================
Memory usage:  VmHWM =      1496Mb
VmPeak =      5304Mb
===================================================================

Fermi surface calculation on fine mesh
Fermi level (eV) =  13.892011
1   bands within the Fermi window

===================================================================
Solve anisotropic Eliashberg equations
===================================================================

Fermi level (eV) =     1.3892010784E+01
DOS(states/spin/eV/Unit Cell) =    -3.9160030307E-08
Electron smearing (eV) =     5.0000000000E-02
Fermi window (eV) =     1.0000000000E+00
Nr irreducible k-points within the Fermi shell =       509 out of      4851

1 bands within the Fermi window

Max nr of q-points =       812

Electron-phonon coupling strength =   -0.0000000

Estimated Allen-Dynes Tc = ************ K for muc =    0.05000

Estimated BCS superconducting gap = ************ meV

temp(  1) =     10.00000 K

Solve anisotropic Eliashberg equations on imaginary-axis

Total number of frequency points nsiw(     1) =     92
Cutoff frequency wscut =     0.5008

Size of allocated memory per pool: ~=    0.0571 Gb
iter      ethr          znormi      deltai [meV]
1   5.441040E+10   1.000000E+00  -1.517236E-01
2   5.196330E-04   1.000000E+00  -1.518025E-01
Convergence was reached in nsiter =      2

iaxis_imag   :      5.26s CPU      7.08s WALL (       1 calls)

Pade approximant of anisotropic Eliashberg equations from imaginary-axis to real-axis
Cutoff frequency wscut =     0.5000

One or more Pade coefficients are NaN
One or more Pade coefficients are NaN
One or more Pade coefficients are NaN
One or more Pade coefficients are NaN
One or more Pade coefficients are NaN
One or more Pade coefficients are NaN
One or more Pade coefficients are NaN
One or more Pade coefficients are NaN
One or more Pade coefficients are NaN
One or more Pade coefficients are NaN
One or more Pade coefficients are NaN
One or more Pade coefficients are NaN
One or more Pade coefficients are NaN
One or more Pade coefficients are NaN

82            NaN  -1.518025E-01

Convergence was reached for N =     82 Pade approximants

raxis_pade   :      1.23s CPU      6.76s WALL (       1 calls)

itemp =   1   total cpu time :             13.84 secs

temp(  2) =     15.00000 K

Solve anisotropic Eliashberg equations on imaginary-axis

Total number of frequency points nsiw(     2) =     62
Cutoff frequency wscut =     0.5076

Size of allocated memory per pool: ~=    0.0470 Gb
iter      ethr          znormi      deltai [meV]
1   4.762258E+02   1.000000E+00   3.194325E-04
2   2.116697E+00   1.000000E+00   1.024907E-04
3   8.549668E+02   1.000000E+00   1.197367E-07
4   3.835524E+02   1.000000E+00  -3.129945E-10
5   9.949440E+04   1.000000E+00  -3.145818E-15
6   7.367092E+01   1.000000E+00  -4.212911E-17
7   4.483779E+02   1.000000E+00  -9.374986E-20
8   5.473468E+04   1.000000E+00   1.712947E-24
9   7.690683E-01   1.000000E+00   7.417065E-24
10   1.736794E+02   1.000000E+00  -4.295280E-26
11   2.326704E+01   1.000000E+00   1.928987E-27
12   3.451850E+00   1.000000E+00  -7.867478E-28
13   6.328373E+01   1.000000E+00  -1.223868E-29
14   2.255886E+02   1.000000E+00   5.449369E-32
15   6.867854E+00   1.000000E+00   6.926125E-33
16   4.658394E+01   1.000000E+00   1.455559E-34
17   1.164743E+01   1.000000E+00  -1.367053E-35
18   1.156025E+01   1.000000E+00  -1.088396E-36
19   1.412746E+02   1.000000E+00  -7.649965E-39
20   6.628279E+00   1.000000E+00   1.359202E-39
21   1.659475E+01   1.000000E+00   7.725038E-41
22   3.915344E+01   1.000000E+00  -2.024729E-42
23   3.569509E+00   1.000000E+00  -4.430955E-43
24   3.411480E+01   1.000000E+00  -1.261848E-44
25   2.857179E+02   1.000000E+00  -4.401006E-47
26   2.333754E+00   1.000000E+00   3.299716E-47
27   7.034728E+02   1.000000E+00   4.683946E-50
28   2.068386E+00   1.000000E+00  -4.384135E-50
29   6.121620E+00   1.000000E+00   8.560056E-51
30   3.478477E+01   1.000000E+00   2.392095E-52
31   1.239543E+02   1.000000E+00  -1.945517E-54
32   4.381404E+00   1.000000E+00  -3.615258E-55
33   4.124923E+01   1.000000E+00  -8.556978E-57
34   1.318491E+02   1.000000E+00  -6.441126E-59
35   1.253354E+02   1.000000E+00  -5.098431E-61
36   1.493205E+02   1.000000E+00   3.437439E-63
37   1.263538E+00   1.000000E+00  -1.304345E-62
38   8.594373E+02   1.000000E+00   1.519440E-65
39   8.863290E-02   1.000000E+00   1.667211E-65
40   5.929656E+00   1.000000E+00   2.405907E-66
41   1.014411E+02   1.000000E+00   2.348576E-68
42   3.681869E+00   1.000000E+00  -8.757236E-69
43   1.366873E+01   1.000000E+00  -5.970003E-70
44   7.294406E+01   1.000000E+00   8.298119E-72
45   3.793686E+00   1.000000E+00  -2.970312E-72
46   2.308018E+01   1.000000E+00  -1.233509E-73
47   1.325738E+01   1.000000E+00  -8.651726E-75
48   1.705476E+01   1.000000E+00  -4.791937E-76
49   1.689193E+01   1.000000E+00  -2.678268E-77
50   1.253072E+01   1.000000E+00   2.322724E-78
51   3.607130E+00   1.000000E+00   5.041585E-79
52   3.271641E+01   1.000000E+00   1.495291E-80
53   8.418567E+01   1.000000E+00  -1.797535E-82
54   1.382076E-01   1.000000E+00  -1.579268E-82
55   5.252240E+02   1.000000E+00   3.012582E-85
56   1.230194E+00   1.000000E+00   1.350817E-85
57   8.971304E+00   1.000000E+00   1.354704E-86
58   1.567381E+01   1.000000E+00  -9.232119E-88
59   2.145091E+01   1.000000E+00  -4.112137E-89
60   6.571286E+00   1.000000E+00  -5.431227E-90
61   2.298784E+02   1.000000E+00  -2.352417E-92
62   1.486328E+00   1.000000E+00   4.837099E-92
63   8.920318E+00   1.000000E+00  -6.107204E-93
64   2.051497E+01   1.000000E+00  -2.838583E-94
65   6.025801E+01   1.000000E+00  -4.633816E-96
66   1.041018E+01   1.000000E+00   4.924257E-97
67   6.785564E+01   1.000000E+00   7.151569E-99
68   6.166566E+00   1.000000E+00  -1.384201E-99
69   6.598142E+00   1.000000E+00   2.472608-100
70   3.881442E+01   1.000000E+00  -6.538797-102
71   3.873626E+01   1.000000E+00  -1.645550-103
72   3.400430E+00   1.000000E+00  -3.739520-104
73   9.993788E+00   1.000000E+00   4.157892-105
74   1.630077E+01   1.000000E+00   2.403299-106
75   2.158415E+01   1.000000E+00   1.064153-107
76   5.694039E+01   1.000000E+00   1.836634-109
77   8.365657E+00   1.000000E+00  -2.493510-110
78   1.195232E+01   1.000000E+00  -1.925145-111
79   4.425649E+02   1.000000E+00  -4.340172-114
80   2.310812E+00   1.000000E+00   3.311050-114
81   1.271551E+01   1.000000E+00  -2.826211-115
82   1.339351E+01   1.000000E+00   2.280397-116
83   2.801775E+00   1.000000E+00   5.998241-117
84   9.401474E+01   1.000000E+00   6.312962-119
85   4.332221E+01   1.000000E+00  -1.491641-120
86   4.479438E+00   1.000000E+00  -2.722257-121
87   3.117949E+00   1.000000E+00   1.285325-121
88   8.131593E+00   1.000000E+00  -1.802297-122
89   1.260853E+01   1.000000E+00  -1.324388-123
90   1.294484E+01   1.000000E+00   1.108753-124
91   6.584893E+00   1.000000E+00   1.461791-125
92   2.406385E+01   1.000000E+00  -6.338020-127
93   1.994781E+01   1.000000E+00  -3.025625-128
94   2.606842E+00   1.000000E+00  -8.388571-129
95            NaN            NaN            NaN
96            NaN            NaN            NaN
97            NaN            NaN            NaN
98            NaN            NaN            NaN
99            NaN            NaN            NaN
100            NaN            NaN            NaN
``````
a2f:

Code: Select all

`````` .........................
213.9063218  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000
214.3367168  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000
214.7671118  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000
215.1975068  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000
Integrated el-ph coupling
#           -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000
Phonon smearing (meV)
#            0.0500000   0.1000000   0.1500000   0.2000000   0.2500000   0.3000000   0.3500000   0.4000000   0.4500000   0.5000000
Electron smearing (eV)   0.0500000
Fermi window (eV)   1.0000000
Summed el-ph coupling   -0.0000000``````

hlee
Posts: 378
Joined: Thu Aug 03, 2017 12:24 pm
Affiliation: The University of Texas at Austin

Dear ray:
Fermi energy coarse grid = 9.372692 eV

Fermi energy is calculated from the fine k-mesh: Ef = 13.892011 eV

Warning: check if difference with Fermi level fine grid makes sense
I guess that your trouble is related to the large difference in the Fermi energy between coarse and find grids.
Could you check whether they were correctly calculated?

Sincerely,

H. Lee

ray
Posts: 7
Joined: Mon Mar 14, 2022 1:19 am
Affiliation: physics

Dear Dr. H. Lee

Frist, I got the Fermi energy and the number of electrons form scf.out with 12x12x12 grids,

Code: Select all

``````the Fermi energy is     9.3731 ev
number of electrons       =        56.00
``````
and then I determined the Wannier functions, as shown in the figure below

Code: Select all

``````num_bands =   46
num_wann =    28
dis_win_min   = -20d0
dis_win_max   = 15d0
dis_froz_min  =  -10d0      # energy window
dis_froz_max  =  7.8d0
#dis_num_iter  =  1000
num_iter      =  200
``````
But the problems I encountered last time still exist, Is there anything else that needs to be modified?

Code: Select all

``````--
&inputepw
prefix      = 'sh3',
amass(1)    = 24.31,
amass(2)    = 50.94,
amass(3)    = 1.008,
outdir      = './'
dvscf_dir   = '../phonon/save'

ep_coupling = .true.
elph        = .true.

epwwrite    = .true.

etf_mem     =  1

wannierize  = .true.
nbndsub     =  28

num_iter    = 200
dis_win_min   = -20d0
dis_win_max   = 15d0
dis_froz_min  =  -10d0
dis_froz_max  =  7.8d0
proj(1)     = 'Mg:s;p'
proj(2)     = 'V:d'
proj(3)     = 'H:s'

iverbosity  = 2

fsthick     = 1   ! eV
degaussw    = 0.05  ! eV

fermi_plot  = .true.
ephwrite    = .true.
eliashberg  = .true.

laniso      = .true.
limag       = .true.

nsiter      = 500
conv_thr_iaxis = 1.0d-3
wscut       = 0.5  ! eV
muc         = 0.1

nstemp      = 3
temps       = 10  20

nk1         = 6
nk2         = 6
nk3         = 6

nq1         = 2
nq2         = 2
nq3         = 2

mp_mesh_k   = .true.
nkf1        = 40
nkf2        = 40
nkf3        = 40

nqf1        = 20
nqf2        = 20
nqf3        = 20
/
``````

Code: Select all

``````      ===================================================================

Using uniform q-mesh:   20  20  20
Size of q point mesh for interpolation:       8000
Using uniform MP k-mesh:   40  40  40
Size of k point mesh for interpolation:       9702
Max number of k points per pool:              486

Fermi energy coarse grid =   9.372660 eV

Fermi energy is calculated from the fine k-mesh: Ef =  10.456740 eV

Warning: check if difference with Fermi level fine grid makes sense

===================================================================

===================================================================
Solve anisotropic Eliashberg equations
===================================================================

Fermi level (eV) =     1.3892010784E+01
DOS(states/spin/eV/Unit Cell) =    -3.9160030307E-08
Electron smearing (eV) =     5.0000000000E-02
Fermi window (eV) =     1.0000000000E+00
Nr irreducible k-points within the Fermi shell =       509 out of      4851

1 bands within the Fermi window

Max nr of q-points =      5114

Electron-phonon coupling strength =   -0.0000000

Estimated Allen-Dynes Tc = ************ K for muc =    0.10000

Estimated BCS superconducting gap = ************ meV
``````
I have one more question: Must the number of Wanniers we need to determine be greater than or equal to 28? Because I realized that if it's less than 28, it's going to get an error:

Code: Select all

``````%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine efermig (1):
internal error, cannot bracket Ef
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...
``````
Attachments
dft-wannier.png (46.16 KiB) Viewed 765 times

hlee
Posts: 378
Joined: Thu Aug 03, 2017 12:24 pm
Affiliation: The University of Texas at Austin

Dear ray:

I guess your issue is related to the band manifold for Wannierization; I think you need to exclude some of bands for Wannierization.

I guess you are considering 46 bands in nscf calculation. Could you show me the eigenvalues of these 46 bands at one k point (for example, Gamma point)? You can find it in nscf.out.

Sincerely,

H. Lee

ray
Posts: 7
Joined: Mon Mar 14, 2022 1:19 am
Affiliation: physics

Dear Dr. H. Lee

Thank you very much for your reply. For your convenience, I have attached my nscf files as follows.

part of nscf.in

Code: Select all

``````&CONTROL
calculation='nscf',
prefix='sh3',
pseudo_dir='./',
outdir='./',
verbosity='high',
/
&SYSTEM
ibrav=0,
nat=14,
ntyp=3,
ecutwfc=100,
ecutrho=1000,
occupations='smearing',
degauss=0.05,
smearing='methfessel-paxton',
/
&ELECTRONS
mixing_beta=0.1
conv_thr=1.0D-11,
/
...
...
...
K_POINTS crystal
216
0.00000000  0.00000000  0.00000000  4.629630e-03
0.00000000  0.00000000  0.16666667  4.629630e-03
0.00000000  0.00000000  0.33333333  4.629630e-03
``````
nscf.out

Code: Select all

``````

bravais-lattice index     =            0
lattice parameter (alat)  =       8.4980  a.u.
unit-cell volume          =     614.7542 (a.u.)^3
number of atoms/cell      =           14
number of atomic types    =            3
number of electrons       =        56.00
number of Kohn-Sham states=           34
kinetic-energy cutoff     =     100.0000  Ry
charge density cutoff     =    1000.0000  Ry
Exchange-correlation= PBE
(   1   4   3   4   0   0   0)

celldm(1)=   8.498050  celldm(2)=   0.000000  celldm(3)=   0.000000
celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

crystal axes: (cart. coord. in units of alat)
a(1) = (   1.000000   0.000000   0.000000 )
a(2) = (   0.000000   1.000000   0.000000 )
a(3) = (   0.000000   0.000000   1.001714 )

reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = (  1.000000  0.000000  0.000000 )
b(2) = (  0.000000  1.000000  0.000000 )
b(3) = (  0.000000  0.000000  0.998289 )

number of k points=   216  Methfessel-Paxton smearing, width (Ry)=  0.0500
cart. coord. in units 2pi/ala
k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0092593
k(    2) = (   0.0000000   0.0000000   0.1666667), wk =   0.0092593
k(    3) = (   0.0000000   0.0000000   0.3333333), wk =   0.0092593
k(    4) = (   0.0000000   0.0000000   0.5000000), wk =   0.0092593
k(    5) = (   0.0000000   0.0000000   0.6666667), wk =   0.0092593

Dense  grid:   603037 G-vectors     FFT dimensions: ( 108, 108, 108)

Smooth grid:   152515 G-vectors     FFT dimensions: (  72,  72,  72)

Dynamical RAM for                 wfc:       9.89 MB

Dynamical RAM for     wfc (w. buffer):       9.89 MB

Dynamical RAM for           str. fact:      27.60 MB

Dynamical RAM for           local pot:       0.00 MB

Dynamical RAM for          nlocal pot:      20.95 MB

Dynamical RAM for                qrad:       9.32 MB

Dynamical RAM for          rho,v,vnew:      56.44 MB

Dynamical RAM for           G-vectors:      35.67 MB

Dynamical RAM for          h,s,v(r/c):       0.21 MB

Dynamical RAM for          <psi|beta>:       0.04 MB

Dynamical RAM for                 psi:      19.79 MB

Dynamical RAM for                hpsi:      19.79 MB

Dynamical RAM for                spsi:      19.79 MB

Dynamical RAM for      wfcinit/wfcrot:      26.82 MB

Dynamical RAM for           addusdens:      98.91 MB

Estimated static dynamical RAM per process >     244.74 MB

Estimated max dynamical RAM per process >     343.65 MB

Estimated total dynamical RAM >       6.71 GB

The potential is recalculated from file :
./sh3.save/charge-density

Starting wfcs are   46 randomized atomic wfcs

Band Structure Calculation
Davidson diagonalization with overlap

Computing kpt #:     1  of    11 on this pool
c_bands:  1 eigenvalues not converged
total cpu time spent up to now is       74.4 secs

Computing kpt #:     2  of    11 on this pool
c_bands:  1 eigenvalues not converged
total cpu time spent up to now is      141.8 secs

Computing kpt #:     3  of    11 on this pool
c_bands:  2 eigenvalues not converged
total cpu time spent up to now is      209.5 secs

Computing kpt #:     4  of    11 on this pool
c_bands:  2 eigenvalues not converged
total cpu time spent up to now is      278.1 secs

Computing kpt #:     5  of    11 on this pool
c_bands:  2 eigenvalues not converged
total cpu time spent up to now is      345.5 secs

Computing kpt #:     6  of    11 on this pool
c_bands:  1 eigenvalues not converged
total cpu time spent up to now is      413.6 secs

Computing kpt #:     7  of    11 on this pool
c_bands:  1 eigenvalues not converged
total cpu time spent up to now is      481.5 secs

Computing kpt #:     8  of    11 on this pool
c_bands:  1 eigenvalues not converged
total cpu time spent up to now is      548.9 secs

Computing kpt #:     9  of    11 on this pool
c_bands:  1 eigenvalues not converged
total cpu time spent up to now is      617.9 secs

Computing kpt #:    10  of    11 on this pool
total cpu time spent up to now is      687.4 secs

Computing kpt #:    11  of    11 on this pool
c_bands:  1 eigenvalues not converged
total cpu time spent up to now is      755.3 secs

ethr =  1.00E-13,  avg # of iterations =118.3

total cpu time spent up to now is      756.6 secs

End of band structure calculation

k = 0.0000 0.0000 0.0000 ( 19117 PWs)   bands (ev):

-67.3211 -67.3190 -55.1046 -55.0895 -34.0861 -34.0861 -34.0688 -34.0688
-34.0451 -34.0406 -29.0160 -29.0138 -29.0138 -28.9929 -28.9195 -28.9195
-2.2607   3.2610   3.2694   3.2694   3.8602   3.9503   4.5199   4.8658
4.8658   6.4916   9.1544   9.1544   9.3460  10.1413  11.6547  11.6934
11.8008  13.0468

occupation numbers
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   0.7567   0.7567   0.5331  -0.0339  -0.0000  -0.0000
-0.0000  -0.0000

k = 0.0000 0.0000 0.1664 ( 19117 PWs)   bands (ev):

-67.3211 -67.3190 -55.1046 -55.0895 -34.0861 -34.0861 -34.0688 -34.0688
-34.0451 -34.0407 -29.0168 -29.0138 -29.0138 -28.9934 -28.9195 -28.9195
-2.0531   2.2373   3.3356   3.3356   3.9794   4.0214   4.7515   4.7515
5.4405   6.5836   9.0991   9.1385   9.1385  10.1042  10.7884  11.4820
12.1854  12.6498

occupation numbers
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   0.8117   0.7731   0.7731  -0.0313  -0.0061  -0.0001
-0.0000  -0.0000

k = 0.0000 0.0000 0.3328 ( 19085 PWs)   bands (ev):

-67.3211 -67.3190 -55.1046 -55.0895 -34.0860 -34.0860 -34.0688 -34.0688
-34.0451 -34.0407 -29.0185 -29.0138 -29.0138 -28.9943 -28.9195 -28.9195
-1.4433   0.8045   3.5088   3.5088   4.1787   4.3552   4.4842   4.4842
6.4387   6.7913   8.5970   9.1153   9.1153   9.6168   9.9945  11.2041
12.0196  12.3004

occupation numbers
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0342   0.7962   0.7962   0.2169  -0.0138  -0.0005
-0.0000  -0.0000

k = 0.0000 0.0000 0.4991 ( 19066 PWs)   bands (ev):

-67.3211 -67.3190 -55.1046 -55.0895 -34.0860 -34.0860 -34.0688 -34.0688
-34.0451 -34.0408 -29.0193 -29.0138 -29.0138 -28.9948 -28.9195 -28.9195
-0.5307  -0.4025   3.6413   3.6413   4.2667   4.3056   4.3056   4.5863
6.8711   6.9110   8.3462   9.0198   9.1075   9.1075   9.9124  11.1294
11.7609  12.0724

occupation numbers
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0273   0.8802   0.8037   0.8037   0.0117  -0.0008
-0.0000  -0.0000

k = 0.0000 0.0000 0.6655 ( 19085 PWs)   bands (ev):

-67.3211 -67.3190 -55.1046 -55.0895 -34.0860 -34.0860 -34.0688 -34.0688
-34.0451 -34.0407 -29.0185 -29.0138 -29.0138 -28.9943 -28.9195 -28.9195
-1.4433   0.8045   3.5088   3.5088   4.1787   4.3552   4.4842   4.4842
6.4387   6.7913   8.5970   9.1153   9.1153   9.6168   9.9945  11.2041
12.0196  12.3004

occupation numbers
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0342   0.7962   0.7962   0.2169  -0.0138  -0.0005
-0.0000  -0.0000

k = 0.0000 0.0000 0.8319 ( 19117 PWs)   bands (ev):

-67.3211 -67.3190 -55.1046 -55.0895 -34.0861 -34.0861 -34.0688 -34.0688
-34.0451 -34.0407 -29.0168 -29.0138 -29.0138 -28.9934 -28.9195 -28.9195
-2.0531   2.2373   3.3356   3.3356   3.9794   4.0214   4.7515   4.7515
5.4405   6.5836   9.0991   9.1385   9.1385  10.1042  10.7884  11.4820
12.1854  12.6498

occupation numbers
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   0.8117   0.7731   0.7731  -0.0313  -0.0061  -0.0001
-0.0000  -0.0000

k = 0.0000 0.1667 0.0000 ( 19125 PWs)   bands (ev):

-67.3210 -67.3191 -55.1036 -55.0905 -34.0850 -34.0849 -34.0700 -34.0699
-34.0448 -34.0409 -29.0175 -29.0075 -29.0048 -28.9949 -28.9258 -28.9258
-2.0602   2.1283   3.3120   3.3837   3.8818   4.5039   4.6100   4.7253
5.0536   6.9684   8.1900   9.2684  10.0167  10.1712  11.4961  11.7387
11.7460  12.3610

occupation numbers
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0169   0.6280  -0.0187  -0.0350  -0.0000  -0.0000
-0.0000  -0.0000

k = 0.0000 0.1667 0.1664 ( 19113 PWs)   bands (ev):

-67.3210 -67.3191 -55.1036 -55.0905 -34.0850 -34.0849 -34.0700 -34.0699
-34.0448 -34.0409 -29.0181 -29.0075 -29.0050 -28.9954 -28.9258 -28.9258
-1.8548   2.2083   2.4372   3.3867   3.9576   4.4695   4.6605   4.9177
5.4594   7.0455   8.0081   9.2492   9.9988  10.1025  10.7395  11.4164
12.0031  12.5665

occupation numbers
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0078   0.6508  -0.0148  -0.0311  -0.0078  -0.0001
-0.0000  -0.0000

k = 0.0000 0.1667 0.3328 ( 19081 PWs)   bands (ev):

-67.3210 -67.3191 -55.1036 -55.0905 -34.0850 -34.0849 -34.0700 -34.0699
-34.0448 -34.0410 -29.0194 -29.0075 -29.0052 -28.9963 -28.9258 -28.9258
-1.2523   0.9641   2.6367   3.5856   4.0340   4.1325   4.5958   4.8954
6.3738   7.2165   7.6235   9.2075   9.6611   9.9422   9.9646  11.2706
11.8053  12.3383

occupation numbers
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0008   0.6989   0.1744   0.0010  -0.0059  -0.0003
-0.0000  -0.0000

k = 0.0000 0.1667 0.4991 ( 19048 PWs)   bands (ev):

-67.3210 -67.3191 -55.1035 -55.0905 -34.0849 -34.0848 -34.0700 -34.0699
-34.0448 -34.0411 -29.0201 -29.0075 -29.0053 -28.9968 -28.9258 -28.9257
-0.3697  -0.2035   2.9408   3.6801   3.7453   4.2783   4.3302   5.0526
6.7585   7.3201   7.4199   9.1065   9.2186   9.8990   9.9017  11.2960
11.6290  12.0645

occupation numbers
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0001   1.0002   0.8047   0.6863   0.0170   0.0159  -0.0002
-0.0000  -0.0000

k = 0.0000 0.1667 0.6655 ( 19081 PWs)   bands (ev):

-67.3210 -67.3191 -55.1036 -55.0905 -34.0850 -34.0849 -34.0700 -34.0699
-34.0448 -34.0410 -29.0194 -29.0075 -29.0052 -28.9963 -28.9258 -28.9258
-1.2523   0.9641   2.6367   3.5856   4.0340   4.1325   4.5958   4.8954
6.3738   7.2165   7.6235   9.2075   9.6611   9.9422   9.9646  11.2706
11.8053  12.3383

occupation numbers
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0008   0.6989   0.1744   0.0010  -0.0059  -0.0003
-0.0000  -0.0000

k = 0.0000 0.1667 0.8319 ( 19113 PWs)   bands (ev):

-67.3210 -67.3191 -55.1036 -55.0905 -34.0850 -34.0849 -34.0700 -34.0699
-34.0448 -34.0409 -29.0181 -29.0075 -29.0050 -28.9954 -28.9258 -28.9258
-1.8548   2.2083   2.4372   3.3867   3.9576   4.4695   4.6605   4.9177
5.4594   7.0455   8.0081   9.2492   9.9988  10.1025  10.7395  11.4164
12.0031  12.5665

occupation numbers
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0078   0.6508  -0.0148  -0.0311  -0.0078  -0.0001
-0.0000  -0.0000

k = 0.0000 0.3333 0.0000 ( 19095 PWs)   bands (ev):

-67.3206 -67.3195 -55.1008 -55.0933 -34.0820 -34.0818 -34.0733 -34.0731
-34.0440 -34.0417 -29.0141 -29.0002 -28.9902 -28.9876 -28.9431 -28.9428
-1.4694   0.7177   3.4263   3.6166   3.7402   4.3778   4.8203   4.8970
5.5456   7.1699   7.9323   9.5685   9.6233  10.5914  10.9441  11.3863
11.7881  12.0932

occupation numbers
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0054   0.2672   0.2104  -0.0148  -0.0026  -0.0001
-0.0000  -0.0000

k = 0.0000 0.3333 0.1664 ( 19077 PWs)   bands (ev):

-67.3206 -67.3195 -55.1008 -55.0933 -34.0820 -34.0817 -34.0733 -34.0731
-34.0440 -34.0418 -29.0147 -29.0007 -28.9902 -28.9876 -28.9431 -28.9428
-1.2711   0.8816   2.7548   3.5165   3.8273   3.9439   5.1083   5.3611
5.4655   6.9471   7.9703   9.5587   9.6031  10.4907  10.6612  11.3874
11.7834  12.2652

occupation numbers
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0065   0.2779   0.2308  -0.0211  -0.0111  -0.0001
-0.0000  -0.0000

k = 0.0000 0.3333 0.3328 ( 19067 PWs)   bands (ev):

-67.3206 -67.3195 -55.1008 -55.0933 -34.0820 -34.0817 -34.0734 -34.0731
-34.0441 -34.0419 -29.0160 -29.0018 -28.9902 -28.9876 -28.9431 -28.9426
-0.6920   1.2605   1.5508   3.1305   3.7588   4.0409   4.9355   5.4319
6.1640   6.4975   8.0462   9.4405   9.5955   9.7172  10.7634  11.4684
11.7787  12.3481

occupation numbers
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0094   0.4161   0.2386   0.1264  -0.0069  -0.0001
-0.0000  -0.0000

k = 0.0000 0.3333 0.4991 ( 19068 PWs)   bands (ev):

-67.3206 -67.3195 -55.1008 -55.0932 -34.0820 -34.0817 -34.0734 -34.0731
-34.0441 -34.0419 -29.0166 -29.0023 -28.9902 -28.9876 -28.9431 -28.9426
0.1029   0.3747   1.8758   2.4923   3.9539   4.2058   4.6206   5.5973
6.2595   6.4556   8.0829   9.2838   9.4069   9.6065  10.7820  11.6787
11.7581  11.9942

occupation numbers
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0110   0.6095   0.4574   0.2273  -0.0063  -0.0000
-0.0000  -0.0000

k = 0.0000 0.3333 0.6655 ( 19067 PWs)   bands (ev):

-67.3206 -67.3195 -55.1008 -55.0933 -34.0820 -34.0817 -34.0734 -34.0731
-34.0441 -34.0419 -29.0160 -29.0018 -28.9902 -28.9876 -28.9431 -28.9426
-0.6920   1.2605   1.5508   3.1305   3.7588   4.0409   4.9355   5.4319
6.1640   6.4975   8.0462   9.4405   9.5955   9.7172  10.7634  11.4684
11.7787  12.3481

occupation numbers
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0094   0.4161   0.2386   0.1264  -0.0069  -0.0001
-0.0000  -0.0000

k = 0.0000 0.3333 0.8319 ( 19077 PWs)   bands (ev):

-67.3206 -67.3195 -55.1008 -55.0933 -34.0820 -34.0817 -34.0733 -34.0731
-34.0440 -34.0418 -29.0147 -29.0007 -28.9902 -28.9876 -28.9431 -28.9428
-1.2711   0.8816   2.7548   3.5165   3.8273   3.9439   5.1083   5.3611
5.4655   6.9471   7.9703   9.5587   9.6031  10.4907  10.6612  11.3874
11.7834  12.2652

occupation numbers
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0065   0.2779   0.2308  -0.0211  -0.0111  -0.0001
-0.0000  -0.0000

k = 0.0000 0.5000 0.0000 ( 19066 PWs)   bands (ev):

-67.3201 -67.3201 -55.0970 -55.0970 -34.0777 -34.0777 -34.0774 -34.0774
-34.0428 -34.0428 -29.0074 -29.0074 -28.9667 -28.9667 -28.9654 -28.9654
-0.5223  -0.5223   3.5800   3.5800   3.9698   3.9698   4.9775   4.9775
6.2674   6.2674   8.8292   8.8292  10.2196  10.2196  10.8261  10.8261
11.9238  11.9238

occupation numbers
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   0.9898   0.9898  -0.0354  -0.0354  -0.0050  -0.0050
-0.0000  -0.0000

k = 0.0000 0.5000 0.1664 ( 19058 PWs)   bands (ev):

-67.3201 -67.3201 -55.0970 -55.0970 -34.0777 -34.0777 -34.0774 -34.0774
-34.0429 -34.0429 -29.0080 -29.0080 -28.9667 -28.9667 -28.9653 -28.9653
-0.3368  -0.3368   3.3084   3.3084   3.6753   3.6753   5.3709   5.3709
6.0446   6.0446   8.8574   8.8574  10.0498  10.0498  10.9971  10.9971
11.9508  11.9508

occupation numbers
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   0.9784   0.9784  -0.0246  -0.0246  -0.0019  -0.0019
-0.0000  -0.0000

k = 0.0000 0.5000 0.3328 ( 19062 PWs)   bands (ev):

-67.3200 -67.3200 -55.0970 -55.0970 -34.0778 -34.0778 -34.0774 -34.0774
-34.0430 -34.0430 -29.0091 -29.0091 -28.9667 -28.9667 -28.9652 -28.9652
0.1971   0.1971   2.2102   2.2102   3.9213   3.9213   5.5700   5.5700
5.8443   5.8443   8.8975   8.8975   9.6544   9.6544  11.3549  11.3549
12.0781  12.0781

occupation numbers
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   0.9593   0.9593   0.1807   0.1807  -0.0001  -0.0001
-0.0000  -0.0000

k = 0.0000 0.5000 0.4991 ( 19020 PWs)   bands (ev):

-67.3200 -67.3200 -55.0970 -55.0970 -34.0778 -34.0778 -34.0774 -34.0774
-34.0430 -34.0430 -29.0097 -29.0097 -28.9667 -28.9667 -28.9651 -28.9651
0.8266   0.8266   1.3643   1.3643   4.1025   4.1025   5.2850   5.2850
6.0549   6.0549   8.9007   8.9007   9.4469   9.4469  11.5915  11.5915
12.0874  12.1291

occupation numbers
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   0.9577   0.9577   0.4082   0.4082  -0.0000  -0.0000
-0.0000  -0.0000

k = 0.0000 0.5000 0.6655 ( 19062 PWs)   bands (ev):

-67.3200 -67.3200 -55.0970 -55.0970 -34.0778 -34.0778 -34.0774 -34.0774
-34.0430 -34.0430 -29.0091 -29.0091 -28.9667 -28.9667 -28.9652 -28.9652
0.1971   0.1971   2.2102   2.2102   3.9213   3.9213   5.5700   5.5700
5.8443   5.8443   8.8975   8.8975   9.6544   9.6544  11.3549  11.3549
12.0781  12.0781

occupation numbers
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
1.0000   1.0000   0.9593   0.9593   0.1807   0.1807  -0.0001  -0.0001
-0.0000  -0.0000
.......................
the Fermi energy is     9.3727 ev
(compare with:     9.3727 eV, computed in scf)

Writing all to output data dir ./sh3.save/

init_run     :      2.74s CPU      3.44s WALL (       1 calls)
electrons    :    741.70s CPU    751.18s WALL (       1 calls)

Called by init_run:
wfcinit      :      0.00s CPU      0.01s WALL (       1 calls)
wfcinit:atom :      0.16s CPU      0.17s WALL (      11 calls)
wfcinit:wfcr :      9.14s CPU      9.29s WALL (      11 calls)
potinit      :      0.83s CPU      1.11s WALL (       1 calls)
hinit0       :      1.41s CPU      1.69s WALL (       1 calls)

Called by electrons:
c_bands      :    741.48s CPU    750.89s WALL (       1 calls)
v_of_rho     :      0.64s CPU      0.73s WALL (       1 calls)
v_h          :      0.04s CPU      0.05s WALL (       1 calls)
v_xc         :      0.59s CPU      0.67s WALL (       1 calls)
newd         :      0.18s CPU      0.22s WALL (       1 calls)

Called by c_bands:
init_us_2    :      0.11s CPU      0.12s WALL (      11 calls)
init_us_2:cp :      0.11s CPU      0.12s WALL (      11 calls)
cegterg      :    707.01s CPU    714.10s WALL (      66 calls)

Called by sum_band:

Called by *egterg:
cdiaghg      :      2.33s CPU      2.35s WALL (    1325 calls)
cegterg:over :     25.30s CPU     25.56s WALL (    1314 calls)
cegterg:upda :     28.70s CPU     29.12s WALL (    1314 calls)
cegterg:last :     55.47s CPU     55.98s WALL (    1062 calls)
h_psi        :    570.77s CPU    575.91s WALL (    1391 calls)
s_psi        :     21.27s CPU     21.39s WALL (    1391 calls)
g_psi        :      3.09s CPU      3.13s WALL (    1314 calls)

Called by h_psi:
h_psi:calbec :     12.58s CPU     12.71s WALL (    1391 calls)
vloc_psi     :    532.82s CPU    537.21s WALL (    1391 calls)
add_vuspsi   :     21.32s CPU     21.50s WALL (    1391 calls)

General routines
calbec       :     12.57s CPU     12.70s WALL (    1391 calls)
fft          :      0.22s CPU      0.33s WALL (      13 calls)
ffts         :      0.00s CPU      0.00s WALL (       1 calls)
fftw         :    395.40s CPU    398.48s WALL (   73194 calls)
interpolate  :      0.04s CPU      0.04s WALL (       1 calls)
davcio       :      0.01s CPU      3.06s WALL (      22 calls)

Parallel routines

PWSCF        :  12m25.18s CPU  12m39.71s WALL

This run was terminated on:  15:57: 0  11May2022

=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
``````
Sincerely,

Ray

hlee
Posts: 378
Joined: Thu Aug 03, 2017 12:24 pm
Affiliation: The University of Texas at Austin

Dear Ray:

First, you need to remove the following two lines in your epw.in
dis_win_min = -20d0
dis_win_max = 15d0
bands_skipped = 'exclude_bands = 1-16'
Then, you need to change (1) the number of Wannier functions and (2) the projections accordingly.
nbndsub = 28
...
proj(1) = 'Mg:s;p'
proj(2) = 'V:d'
proj(3) = 'H:s'
Sincerely,

H. Lee

ray
Posts: 7
Joined: Mon Mar 14, 2022 1:19 am
Affiliation: physics

Dear Dr. H. Lee

Thank you very much for your help! It works. But another error was reported, It seems to be a lack of memory. Is there anything I can do to keep it going because I've already spent two days? do I have to recalculate?

Code: Select all

``````     Finish reading ikmap files

Size of required memory per pool: ~=   15.5005 Gb

Fermi level (eV) =     9.3685137418E+00
DOS(states/spin/eV/Unit Cell) =     5.0197951370E+00
Electron smearing (eV) =     5.0000000000E-02
Fermi window (eV) =     1.0000000000E+00
Nr irreducible k-points within the Fermi shell =      4851 out of      4851

5 bands within the Fermi window

Max nr of q-points =      8000

Size of required memory per pool: ~=   15.5005 Gb

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine mem_size_eliashberg (1):
Size of required memory exceeds max_memlt
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...
``````
Sincerely,
Ray

hlee
Posts: 378
Joined: Thu Aug 03, 2017 12:24 pm
Affiliation: The University of Texas at Austin