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 in routine read_frequencies (108):
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.
epwread = .false.
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.
lpade = .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
Error in routine read_frequencies
Moderator: stiwari
-
ray
Error in routine read_frequencies
- Attachments
-
- DRV2)YPTO@MRPH4{_288RFN.png (59.78 KiB) Viewed 11267 times
Re: Error in routine read_frequencies
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
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
Re: Error in routine read_frequencies
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
epw.out
a2f:
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.
epwread = .false.
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.
lpade = .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
===================================================================
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
===================================================================
Finish reading freq file
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
Finish reading egnv file
Max nr of q-points = 812
Finish reading ikmap files
Start reading .ephmat files
Finish reading .ephmat files
Electron-phonon coupling strength = -0.0000000
Estimated Allen-Dynes Tc = ************ K for muc = 0.05000
Estimated w_log in Allen-Dynes Tc = 5.212891 meV
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
pade Re[znorm] Re[delta] [meV]
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
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 -0.0000000Re: Error in routine read_frequencies
Dear ray:
Could you check whether they were correctly calculated?
Sincerely,
H. Lee
I guess that your trouble is related to the large difference in the Fermi energy between coarse and find grids.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
Could you check whether they were correctly calculated?
Sincerely,
H. Lee
-
ray
Re: Error in routine read_frequencies
Dear Dr. H. Lee
Thanks for your reply, I have checked and recalculated it according to your suggestion.
Frist, I got the Fermi energy and the number of electrons form scf.out with 12x12x12 grids,
and then I determined the Wannier functions, as shown in the figure below
But the problems I encountered last time still exist, Is there anything else that needs to be modified?
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:
Thanks for your reply, I have checked and recalculated it according to your suggestion.
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
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
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.
epwread = .false.
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.
lpade = .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
===================================================================
Finish reading freq file
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
Finish reading egnv file
Max nr of q-points = 5114
Finish reading ikmap files
Start reading .ephmat files
Finish reading .ephmat files
Electron-phonon coupling strength = -0.0000000
Estimated Allen-Dynes Tc = ************ K for muc = 0.10000
Estimated w_log in Allen-Dynes Tc = 28.016921 meV
Estimated BCS superconducting gap = ************ meV
Code: Select all
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine efermig (1):
internal error, cannot bracket Ef
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
- Attachments
-
- dft-wannier.png (46.16 KiB) Viewed 11153 times
Re: Error in routine read_frequencies
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
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
Re: Error in routine read_frequencies
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
nscf.out
Sincerely,
Ray
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
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.
=------------------------------------------------------------------------------=
Ray
Re: Error in routine read_frequencies
Dear Ray:
First, you need to remove the following two lines in your epw.in
H. Lee
First, you need to remove the following two lines in your epw.in
, and instead add the following line to your epw.in.dis_win_min = -20d0
dis_win_max = 15d0
Then, you need to change (1) the number of Wannier functions and (2) the projections accordingly.bands_skipped = 'exclude_bands = 1-16'
Sincerely,nbndsub = 28
...
proj(1) = 'Mg:s;p'
proj(2) = 'V:d'
proj(3) = 'H:s'
H. Lee
-
ray
Re: Error in routine read_frequencies
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?
Sincerely,
Ray
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
Finish reading freq file
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
Finish reading egnv file
Max nr of q-points = 8000
Finish reading ikmap files
Size of required memory per pool: ~= 15.5005 Gb
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine mem_size_eliashberg (1):
Size of required memory exceeds max_memlt
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
Ray
Re: Error in routine read_frequencies
Dear Ray:
With the current version of the code, there are not many options.
Basically, you need to change the value of input keyword max_memlt (https://docs.epw-code.org/doc/Inputs.html#max-memlt) so that this value is larger than your memory footprint.
PS) Usually you need to reserve more memory per node (for instance, by using the smaller # of MPI tasks per node) along with the above prescription.
Sincerely,
H. Lee
With the current version of the code, there are not many options.
Basically, you need to change the value of input keyword max_memlt (https://docs.epw-code.org/doc/Inputs.html#max-memlt) so that this value is larger than your memory footprint.
PS) Usually you need to reserve more memory per node (for instance, by using the smaller # of MPI tasks per node) along with the above prescription.
Sincerely,
H. Lee