EPW Forum

Dear all:
I'm a student from NanJing University. Resently, I wanted to use the EPW code to calculate the electron-phonon coupling properties of H-doped graphene. I referred to the MgB2 example and ran it after changing the wannier part. However, the output saied 'Error in routine mem_size_eliashberg (1): Size of required memory exceeds max_memlt'. Only way I can do is to lower the 'np' and 'npool' to reach the required memory, but the calculation slowed down a bit. I don't know how to solve this problem: how can I lower the required memory? Where the error came from, the number of 'np' and 'npool' or some other parameters in EPW input? Can anyone check it out for me? The input and output files are followed, attached with the job-submit script. Because of the limit of length, some files will be shown in comment. Thank you very much!
Qing Lu
NanJing University

---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------graphene.1_scf.in

&control
calculation='scf'
restart_mode='from_scratch'
prefix='graphene'
pseudo_dir = './'
outdir='./outdir'
etot_conv_thr=1e-7
forc_conv_thr=1e-6
/
&system
ibrav=0,nat=9,ntyp=2,celldm(1)=9.32925666
ecutwfc=80,ecutrho=480,assume_isolated='2D'
occupations='smearing',smearing='mp',degauss=0.02
/
&electrons
conv_thr=1.0d-10
mixing_beta=0.7
/
&ions
ion_dynamics='bfgs'
/
&cell
press_conv_thr=0.1D0
cell_dofree='2Dxy'
/
ATOMIC_SPECIES
C 12.0096 C.pbe-n-kjpaw_psl.1.0.0.UPF
H 1.00784 H.pbe-kjpaw_psl.1.0.0.UPF
CELL_PARAMETERS (alat= 9.32925666)
1.005581573 -0.000000001 0.000000000
-0.502790787 0.870859187 0.000000000
0.000000000 0.000000000 4.051182641

ATOMIC_POSITIONS (crystal)
C 0.3333328714 0.1666671286 0.5117230316
C 0.8344007854 0.1688034517 0.4960261105
C 0.1632811569 0.3367188431 0.4962841555
C 0.6734376308 0.3367191169 0.4962843124
C 0.3311965483 0.6655992146 0.4960261105
C 0.8344014866 0.6655985134 0.4960261840
C 0.1632808831 0.8265623692 0.4962843124
C 0.6666664733 0.8333335267 0.4985386917
H 0.3333321642 0.1666678358 0.5683070916
K_POINTS {automatic}
20 20 1 0 0 0
---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
graphene.2_nscf.in

&control
calculation='nscf'
restart_mode='from_scratch'
prefix='graphene'
pseudo_dir = './'
outdir='./outdir'
etot_conv_thr=1e-7
forc_conv_thr=1e-6
/
&system
ibrav=0,nat=9,ntyp=2,celldm(1)=9.32925666
ecutwfc=80,ecutrho=480,assume_isolated='2D',nbnd=33
occupations='smearing',smearing='mp',degauss=0.02
/
&electrons
conv_thr=1.0d-10
mixing_beta=0.7
/
&ions
ion_dynamics='bfgs'
/
&cell
press_conv_thr=0.1D0
cell_dofree='2Dxy'
/
ATOMIC_SPECIES
C 12.0096 C.pbe-n-kjpaw_psl.1.0.0.UPF
H 1.00784 H.pbe-kjpaw_psl.1.0.0.UPF
CELL_PARAMETERS (alat= 9.32925666)
1.005581573 -0.000000001 0.000000000
-0.502790787 0.870859187 0.000000000
0.000000000 0.000000000 4.051182641

ATOMIC_POSITIONS (crystal)
C 0.3333328714 0.1666671286 0.5117230316
C 0.8344007854 0.1688034517 0.4960261105
C 0.1632811569 0.3367188431 0.4962841555
C 0.6734376308 0.3367191169 0.4962843124
C 0.3311965483 0.6655992146 0.4960261105
C 0.8344014866 0.6655985134 0.4960261840
C 0.1632808831 0.8265623692 0.4962843124
C 0.6666664733 0.8333335267 0.4985386917
H 0.3333321642 0.1666678358 0.5683070916


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400
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0.80000000 0.90000000 0.00000000 2.500000e-03
0.80000000 0.95000000 0.00000000 2.500000e-03
0.85000000 0.00000000 0.00000000 2.500000e-03
0.85000000 0.05000000 0.00000000 2.500000e-03
0.85000000 0.10000000 0.00000000 2.500000e-03
0.85000000 0.15000000 0.00000000 2.500000e-03
0.85000000 0.20000000 0.00000000 2.500000e-03
0.85000000 0.25000000 0.00000000 2.500000e-03
0.85000000 0.30000000 0.00000000 2.500000e-03
0.85000000 0.35000000 0.00000000 2.500000e-03
0.85000000 0.40000000 0.00000000 2.500000e-03
0.85000000 0.45000000 0.00000000 2.500000e-03
0.85000000 0.50000000 0.00000000 2.500000e-03
0.85000000 0.55000000 0.00000000 2.500000e-03
0.85000000 0.60000000 0.00000000 2.500000e-03
0.85000000 0.65000000 0.00000000 2.500000e-03
0.85000000 0.70000000 0.00000000 2.500000e-03
0.85000000 0.75000000 0.00000000 2.500000e-03
0.85000000 0.80000000 0.00000000 2.500000e-03
0.85000000 0.85000000 0.00000000 2.500000e-03
0.85000000 0.90000000 0.00000000 2.500000e-03
0.85000000 0.95000000 0.00000000 2.500000e-03
0.90000000 0.00000000 0.00000000 2.500000e-03
0.90000000 0.05000000 0.00000000 2.500000e-03
0.90000000 0.10000000 0.00000000 2.500000e-03
0.90000000 0.15000000 0.00000000 2.500000e-03
0.90000000 0.20000000 0.00000000 2.500000e-03
0.90000000 0.25000000 0.00000000 2.500000e-03
0.90000000 0.30000000 0.00000000 2.500000e-03
0.90000000 0.35000000 0.00000000 2.500000e-03
0.90000000 0.40000000 0.00000000 2.500000e-03
0.90000000 0.45000000 0.00000000 2.500000e-03
0.90000000 0.50000000 0.00000000 2.500000e-03
0.90000000 0.55000000 0.00000000 2.500000e-03
0.90000000 0.60000000 0.00000000 2.500000e-03
0.90000000 0.65000000 0.00000000 2.500000e-03
0.90000000 0.70000000 0.00000000 2.500000e-03
0.90000000 0.75000000 0.00000000 2.500000e-03
0.90000000 0.80000000 0.00000000 2.500000e-03
0.90000000 0.85000000 0.00000000 2.500000e-03
0.90000000 0.90000000 0.00000000 2.500000e-03
0.90000000 0.95000000 0.00000000 2.500000e-03
0.95000000 0.00000000 0.00000000 2.500000e-03
0.95000000 0.05000000 0.00000000 2.500000e-03
0.95000000 0.10000000 0.00000000 2.500000e-03
0.95000000 0.15000000 0.00000000 2.500000e-03
0.95000000 0.20000000 0.00000000 2.500000e-03
0.95000000 0.25000000 0.00000000 2.500000e-03
0.95000000 0.30000000 0.00000000 2.500000e-03
0.95000000 0.35000000 0.00000000 2.500000e-03
0.95000000 0.40000000 0.00000000 2.500000e-03
0.95000000 0.45000000 0.00000000 2.500000e-03
0.95000000 0.50000000 0.00000000 2.500000e-03
0.95000000 0.55000000 0.00000000 2.500000e-03
0.95000000 0.60000000 0.00000000 2.500000e-03
0.95000000 0.65000000 0.00000000 2.500000e-03
0.95000000 0.70000000 0.00000000 2.500000e-03
0.95000000 0.75000000 0.00000000 2.500000e-03
0.95000000 0.80000000 0.00000000 2.500000e-03
0.95000000 0.85000000 0.00000000 2.500000e-03
0.95000000 0.90000000 0.00000000 2.500000e-03
0.95000000 0.95000000 0.00000000 2.500000e-03

---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
graphene.3_epw.in

--
&inputepw
prefix = 'graphene',
amass(1) = 12.0096,
amass(2) = 1.00784
outdir = './outdir/'

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

epwwrite = .true.
epwread = .false.

etf_mem = 1

nbndsub = 8,
bands_skipped = 'exclude_bands = 1:9'
efermi_read = .true.
fermi_energy = -3.9429
!fermi_energy=-3.9429

wannierize = .true.
num_iter = 500
dis_win_min = -10.9
dis_win_max = 5
dis_froz_min = -4.9429
dis_froz_max = -2.9429
proj(1) = 'C:pz'
! proj(2) = 'C:sp2;pz'
! proj(3) = 'f=0.0,0.5,0.5:s'
! proj(4) = 'f=0.5,0.5,0.5:s'

iverbosity = 2


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

fsthick = 0.4 ! eV
eptemp = 300 ! K
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-5

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

nstemp = 1
tempsmin = 15.00
tempsmax = 60.00

nsiter = 500

muc = 0.16

dvscf_dir = '../save'

nk1 = 20
nk2 = 20
nk3 = 1

nq1 = 4
nq2 = 4
nq3 = 1

mp_mesh_k = .true.
nkf1 = 20
nkf2 = 20
nkf3 = 1

nqf1 = 4
nqf2 = 4
nqf3 = 1
/
4 cartesian
0.0000000 0.0000000 0.0000000 1.00
0.00000000 0.28707282 0.00000000 6.00
-0.00000000 -0.57414563 0.00000000 3.00
0.24861235 0.43060923 0.00000000 6.00

Dear Qing Lu:

I don't know which version of EPW you are using.

I would suggest you the followings:
(1) Check the value of max_memlt in epw_readin.f90: If your cluster has larger memory than the default value of max_memlt, you can change it in the epw inputs.
(2) If your cluster doesn't have large memory, you can try to use the smaller number of cores per node. For example, if your cluster has 24 cores per node and 48 GB memory per node, without changing the total number of cores you can use 12 cores (or 6 cores) per node so that you can use 4 GB (or 8 GB) memory per core.

Lastly, this is not related to your memory error, but I would like to emphasize that the PAW datasets are compatible only with the recent version of EPW v5.3.
Also you need to check the post about the 2D systems in EPW (viewtopic.php?f=3&t=1311).

Sincerely,

H. Lee

Dear hlee:

Thank you for your reply. It really helps to perform further calculation. I was using version 5.2.0 that time and changed to version 5.3.0 later after. However, a new problem encountered. When I write the input 'dis_win_min = -10.9' it should generate a 'prefix.win' file, which is written exactly the same character. But it set the 'dis_win_min = -9999' instead. I don't know if I forgot some new inputs in version 5.3.0 while it worked normally in version 5.2.0.

Qing Lu

------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
graphene.3_epw.in

--
&inputepw
prefix = 'graphene',
amass(1) = 12.0096,
amass(2) = 1.00784
outdir = './outdir/'

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

epwwrite = .true.
epwread = .false.
!kmaps=.true.
max_memlt = 400

etf_mem = 1

nbndsub = 8,
bands_skipped = 'exclude_bands = 1:9'
efermi_read = .true.
fermi_energy = -3.9429
!fermi_energy=-3.9429

wannierize = .true.
num_iter = 500
dis_win_min = -10.9
dis_win_max = 5
dis_froz_min = -4.9429
dis_froz_max = -2.9429
proj(1) = 'C:pz'
! proj(2) = 'C:sp2;pz'
! proj(3) = 'f=0.0,0.5,0.5:s'
! proj(4) = 'f=0.5,0.5,0.5:s'

iverbosity = 2


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

fsthick = 1 ! 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-5

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

nstemp = 4
temps = 15.00 60.00

nsiter = 500

muc = 0.1

dvscf_dir = '../save'

nk1 = 20
nk2 = 20
nk3 = 1

nq1 = 4
nq2 = 4
nq3 = 1

mp_mesh_k = .true.
nkf1 = 20
nkf2 = 20
nkf3 = 1

nqf1 = 4
nqf2 = 4
nqf3 = 1
/
4 cartesian
0.0000000 0.0000000 0.0000000 1.00
0.00000000 0.28707282 0.00000000 6.00
-0.00000000 -0.57414563 0.00000000 3.00
0.24861235 0.43060923 0.00000000 6.00
---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
graphene.win

begin projections
C:pz
end projections
exclude_bands = 1:9



num_wann = 8
iprint = 2
dis_win_min = -9999.000000000000
dis_win_max = 5.000000000000
dis_froz_min = -4.942900000000
dis_froz_max = -2.942900000000
num_iter = 500
write_bvec = .true.

Dear Qing Lu:

In some cases, the use of dis_win_min in EPW can cause the issue with non-constant number of electrons.
In order to avoid this issue, when users input dis_win_min, EPW v5.3 automatically changes this value so as to ignore it.
You can see the message in the EPW output as follows: If you need to control the lower bound of band manifold, instead of dis_win_min you should use " bands_skipped = 'exclude_bands = ...' ".

Sincerely,

H. Lee