Hi,
I am having some problems running epw.x for PbTaSe2. Every time the calculation gets past the gamma q point I get the following error:
Calculating kgmap
Progress kgmap: ########################################
kmaps : 0.07s CPU 0.56s WALL ( 1 calls)
Symmetries of Bravais lattice: 24
Symmetries of crystal: 12
===================================================================
irreducible q point # 1
===================================================================
Symmetries of small group of q: 12
in addition sym. q -> -q+G:
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
Imposing acoustic sum rule on the dynamical matrix
q( 1 ) = ( 0.0000000 0.0000000 0.0000000 )
===================================================================
irreducible q point # 2
===================================================================
Symmetries of small group of q: 12
in addition sym. q -> -q+G:
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 -0.182648357
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine dynmat_asr (1):
wrong qpoint
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
I have followed the procedure from the tutorial and I'm not sure what is going wrong as the qpoints I am trying to calculate are identical to those output by ph.x. I have tried the calculation using ibrav=0 with specified CELL_PARAMETERS. The following are my nscf_epw, and epw input files for the each part of a very basic version of the calculation (not converged). I have used a kpoint grid of 6X6X2 and a qpoint grid of 6X6X2. Any insight into this issue would be much appreciated.
################
epw.in
--
&inputepw
prefix = 'PbTaSe2',
amass(1) = 180.9479
amass(2) = 207.2
amass(3) = 78.96
outdir = './'
ep_coupling = .true.
elph = .true.
epbwrite = .true.
epbread = .false.
epwwrite = .true.
epwread = .false.
etf_mem = 1
nbndsub = 14,
wannierize = .true.
num_iter = 500
dis_froz_max= 7.8
dis_froz_min=-6.8
dis_win_max = 10.8
dis_win_min =-8.2
proj(1) = 'Se:p'
proj(2) = 'Pb:p'
proj(3) = 'Ta:d'
iverbosity = 2
eps_acustic = 2.0 ! Lowest boundary for the phonon frequency
ephwrite = .true. ! Writes .ephmat files used when Eliasberg = .true.
fsthick = 0.4 ! eV
degaussw = 0.10 ! eV
nsmear = 1
delta_smear = 0.04 ! eV
degaussq = 0.5 ! meV
nqstep = 500
eliashberg = .true.
laniso = .true.
limag = .true.
lpade = .true.
conv_thr_iaxis = 1.0d-4
wscut = 1.0 ! eV Upper limit over frequency integration/summation in the Elisashberg eq
nstemp = 1 ! Nr. of temps
temps = 0.5 ! K provide list of temperetures OR (nstemp and temps = tempsmin tempsmax for even space mode)
nsiter = 500
muc = 0.16
dvscf_dir = '../phonons/save'
nk1 = 6
nk2 = 6
nk3 = 2
nq1 = 6
nq2 = 6
nq3 = 2
mp_mesh_k = .true.
nkf1 = 60
nkf2 = 60
nkf3 = 20
nqf1 = 30
nqf2 = 30
nqf3 = 10
/
####
nscf.in
&CONTROL
calculation='nscf',
outdir='./',
prefix='PbTaSe2',
pseudo_dir='../../',
verbosity='high',
forc_conv_thr=3.88938e-5,
/
&SYSTEM
ibrav=0,
nat=4,
ntyp=3,
nbnd=34,
ecutwfc=40,
ecutrho=400,
input_dft='pbe',
occupations='smearing',
smearing='methfessel-paxton',
degauss=0.02,
starting_magnetization(1)= 2.00e-1
starting_magnetization(2)= 0.00e+0
starting_magnetization(3)= 0.00e+0
/
&ELECTRONS
diagonalization='david',
conv_thr=1.D-6,
mixing_mode='plain',
mixing_beta=0.7D0,
electron_maxstep=200
/
&IONS
ion_dynamics='bfgs'
/
&CELL
/
ATOMIC_SPECIES
Ta 180.9479 Ta.SG15.PBE.UPF
Pb 207.2 Pb-d.SG15.PBE.UPF
Se 78.96 Se.SG15.PBE.UPF
CELL_PARAMETERS {angstrom}
3.468552689 0.00000000 0.00000000
-1.734276354 3.00385474 0.00000000
0.00000000 0.00000000 9.495165302
ATOMIC_POSITIONS (crystal)
Pb 0.0000000000 -0.0000000000 -0.0000000000
Se -0.0000000000 -0.0000000000 0.3254038396
Ta 0.3333330000 0.6666670000 0.5000000000
Se 0.0000000000 0.0000000000 0.6745961604
K_POINTS {crystal}
72
0.00000000 0.00000000 0.00000000 1.388889e-02
0.00000000 0.00000000 0.50000000 1.388889e-02
0.00000000 0.16666667 0.00000000 1.388889e-02
0.00000000 0.16666667 0.50000000 1.388889e-02
0.00000000 0.33333333 0.00000000 1.388889e-02
0.00000000 0.33333333 0.50000000 1.388889e-02
0.00000000 0.50000000 0.00000000 1.388889e-02
0.00000000 0.50000000 0.50000000 1.388889e-02
0.00000000 0.66666667 0.00000000 1.388889e-02
0.00000000 0.66666667 0.50000000 1.388889e-02
0.00000000 0.83333333 0.00000000 1.388889e-02
0.00000000 0.83333333 0.50000000 1.388889e-02
0.16666667 0.00000000 0.00000000 1.388889e-02
0.16666667 0.00000000 0.50000000 1.388889e-02
0.16666667 0.16666667 0.00000000 1.388889e-02
0.16666667 0.16666667 0.50000000 1.388889e-02
0.16666667 0.33333333 0.00000000 1.388889e-02
0.16666667 0.33333333 0.50000000 1.388889e-02
0.16666667 0.50000000 0.00000000 1.388889e-02
0.16666667 0.50000000 0.50000000 1.388889e-02
0.16666667 0.66666667 0.00000000 1.388889e-02
0.16666667 0.66666667 0.50000000 1.388889e-02
0.16666667 0.83333333 0.00000000 1.388889e-02
0.16666667 0.83333333 0.50000000 1.388889e-02
0.33333333 0.00000000 0.00000000 1.388889e-02
0.33333333 0.00000000 0.50000000 1.388889e-02
0.33333333 0.16666667 0.00000000 1.388889e-02
0.33333333 0.16666667 0.50000000 1.388889e-02
0.33333333 0.33333333 0.00000000 1.388889e-02
0.33333333 0.33333333 0.50000000 1.388889e-02
0.33333333 0.50000000 0.00000000 1.388889e-02
0.33333333 0.50000000 0.50000000 1.388889e-02
0.33333333 0.66666667 0.00000000 1.388889e-02
0.33333333 0.66666667 0.50000000 1.388889e-02
0.33333333 0.83333333 0.00000000 1.388889e-02
0.33333333 0.83333333 0.50000000 1.388889e-02
0.50000000 0.00000000 0.00000000 1.388889e-02
0.50000000 0.00000000 0.50000000 1.388889e-02
0.50000000 0.16666667 0.00000000 1.388889e-02
0.50000000 0.16666667 0.50000000 1.388889e-02
0.50000000 0.33333333 0.00000000 1.388889e-02
0.50000000 0.33333333 0.50000000 1.388889e-02
0.50000000 0.50000000 0.00000000 1.388889e-02
0.50000000 0.50000000 0.50000000 1.388889e-02
0.50000000 0.66666667 0.00000000 1.388889e-02
0.50000000 0.66666667 0.50000000 1.388889e-02
0.50000000 0.83333333 0.00000000 1.388889e-02
0.50000000 0.83333333 0.50000000 1.388889e-02
0.66666667 0.00000000 0.00000000 1.388889e-02
0.66666667 0.00000000 0.50000000 1.388889e-02
0.66666667 0.16666667 0.00000000 1.388889e-02
0.66666667 0.16666667 0.50000000 1.388889e-02
0.66666667 0.33333333 0.00000000 1.388889e-02
0.66666667 0.33333333 0.50000000 1.388889e-02
0.66666667 0.50000000 0.00000000 1.388889e-02
0.66666667 0.50000000 0.50000000 1.388889e-02
0.66666667 0.66666667 0.00000000 1.388889e-02
0.66666667 0.66666667 0.50000000 1.388889e-02
0.66666667 0.83333333 0.00000000 1.388889e-02
0.66666667 0.83333333 0.50000000 1.388889e-02
0.83333333 0.00000000 0.00000000 1.388889e-02
0.83333333 0.00000000 0.50000000 1.388889e-02
0.83333333 0.16666667 0.00000000 1.388889e-02
0.83333333 0.16666667 0.50000000 1.388889e-02
0.83333333 0.33333333 0.00000000 1.388889e-02
0.83333333 0.33333333 0.50000000 1.388889e-02
0.83333333 0.50000000 0.00000000 1.388889e-02
0.83333333 0.50000000 0.50000000 1.388889e-02
0.83333333 0.66666667 0.00000000 1.388889e-02
0.83333333 0.66666667 0.50000000 1.388889e-02
0.83333333 0.83333333 0.00000000 1.388889e-02
0.83333333 0.83333333 0.50000000 1.388889e-02
#####
ph.in
--
&inputph
outdir = './tmp',
prefix = 'PbTaSe2',
fildyn = 'PbTaSe2.dyn',
amass(1) = 180.9479,
amass(2) = 207.2,
amass(3) = 78.96,
fildvscf = 'dvscf'
ldisp = .true.,
trans = .true.,
nq1=6,
nq2=6,
nq3=2,
tr2_ph = 1.0d-12,
/
Issues running epw.x to calculate the electro-phonon coupling
Moderator: stiwari
Re: Issues running epw.x to calculate the electro-phonon coupling
Dear yq_zhao:
Could you show me your full outputs of scf, nscf, ph, and epw with high verbosity?
Sincerely,
H. Lee
Could you show me your full outputs of scf, nscf, ph, and epw with high verbosity?
Sincerely,
H. Lee
Re: Issues running epw.x to calculate the electro-phonon coupling
Thanks for your reply.
I have packaged my output files in a zip package attached below, I don't know if you can see it.
I'm using EPW v.5.3.1.
I would appreciate any help in understanding this issue.
I have packaged my output files in a zip package attached below, I don't know if you can see it.
I'm using EPW v.5.3.1.
I would appreciate any help in understanding this issue.
- Attachments
-
- output.zip
- (85.81 KiB) Downloaded 569 times
Re: Issues running epw.x to calculate the electro-phonon coupling
Hi yq_zhao,
Can you please check your "patterns.2.xml" file in "save/PREFIX.phsave" directory? In the fourth line of "patterns.2.xml" file, you may have
"<QPOINT_NUMBER>1</QPOINT_NUMBER>"
Since I see your error is starting from the second q-point, please change the number "1" to "2" as below
<QPOINT_NUMBER>2</QPOINT_NUMBER>
You also need to specify the correct number in each "patterns.YY.xml" file for the different q-points. For example, for the third q-point, you need to have
<QPOINT_NUMBER>3</QPOINT_NUMBER> in patterns.3.xml file and so on.
Please let me know if this works.
Best
Gyanu
Binghamton University
Can you please check your "patterns.2.xml" file in "save/PREFIX.phsave" directory? In the fourth line of "patterns.2.xml" file, you may have
"<QPOINT_NUMBER>1</QPOINT_NUMBER>"
Since I see your error is starting from the second q-point, please change the number "1" to "2" as below
<QPOINT_NUMBER>2</QPOINT_NUMBER>
You also need to specify the correct number in each "patterns.YY.xml" file for the different q-points. For example, for the third q-point, you need to have
<QPOINT_NUMBER>3</QPOINT_NUMBER> in patterns.3.xml file and so on.
Please let me know if this works.
Best
Gyanu
Binghamton University
Re: Issues running epw.x to calculate the electro-phonon coupling
Thanks for your reply
According to your suggestion, I have checked the file patterns.2.xml, and I did not find the error you mentioned
patterns.1.xml show that
patterns.2.xml show that
Could you please help me to check whether I have missed the key points
According to your suggestion, I have checked the file patterns.2.xml, and I did not find the error you mentioned
patterns.1.xml show that
Code: Select all
<?xml version="1.0" encoding="UTF-8"?>
<Root>
<IRREPS_INFO>
<QPOINT_NUMBER>1</QPOINT_NUMBER>
<QPOINT_GROUP_RANK>12</QPOINT_GROUP_RANK>
<MINUS_Q_SYM>false</MINUS_Q_SYM>
<NUMBER_IRR_REP>8</NUMBER_IRR_REP>
<REPRESENTION.1>
<NUMBER_OF_PERTURBATIONS>2</NUMBER_OF_PERTURBATIONS>
<PERTURBATION.1>
<DISPLACEMENT_PATTERN>
0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
-0.607683603932091 0.000000000000000E+000
-0.361553090862332 0.000000000000000E+000
-4.942626500729956E-017 0.000000000000000E+000
3.176561698835969E-017 0.000000000000000E+000
-1.728787524671087E-017 0.000000000000000E+000
-8.344534914694507E-017 0.000000000000000E+000
0.607683603932092 0.000000000000000E+000
0.361553090862331 0.000000000000000E+000
-9.583828116998810E-018 0.000000000000000E+000
</DISPLACEMENT_PATTERN>
</PERTURBATION.1>
<PERTURBATION.2>
<DISPLACEMENT_PATTERN>
0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
-0.361553090862331 0.000000000000000E+000
0.607683603932092 0.000000000000000E+000
1.099172617762960E-016 0.000000000000000E+000
-2.199446699109534E-016 0.000000000000000E+000
1.197009906701508E-016 0.000000000000000E+000
-5.442693398277470E-017 0.000000000000000E+000
0.361553090862332 0.000000000000000E+000
-0.607683603932091 0.000000000000000E+000
-1.384149130829316E-018 0.000000000000000E+000
</DISPLACEMENT_PATTERN>
</PERTURBATION.2>
</REPRESENTION.1>
<REPRESENTION.2>
<NUMBER_OF_PERTURBATIONS>2</NUMBER_OF_PERTURBATIONS>
<PERTURBATION.1>
<DISPLACEMENT_PATTERN>
0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
-0.607683555703322 0.000000000000000E+000
-0.361553171923257 0.000000000000000E+000
-6.289736591161956E-018 0.000000000000000E+000
-2.494102575078823E-016 0.000000000000000E+000
-4.574904515470658E-016 0.000000000000000E+000
-1.784173471086278E-016 0.000000000000000E+000
-0.607683555703321 0.000000000000000E+000
-0.361553171923257 0.000000000000000E+000
5.282643449770931E-018 0.000000000000000E+000
</DISPLACEMENT_PATTERN>
</PERTURBATION.1>
<PERTURBATION.2>
<DISPLACEMENT_PATTERN>
0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
-0.361553171923257 0.000000000000000E+000
0.607683555703321 0.000000000000000E+000
-5.340223470066790E-017 0.000000000000000E+000
-2.893810559263550E-016 0.000000000000000E+000
-5.308084471120981E-016 0.000000000000000E+000
2.629062914285749E-016 0.000000000000000E+000
-0.361553171923256 0.000000000000000E+000
0.607683555703322 0.000000000000000E+000
-4.552977573595880E-018 0.000000000000000E+000
</DISPLACEMENT_PATTERN>
</PERTURBATION.2>
</REPRESENTION.2>
<REPRESENTION.3>
<NUMBER_OF_PERTURBATIONS>2</NUMBER_OF_PERTURBATIONS>
<PERTURBATION.1>
<DISPLACEMENT_PATTERN>
0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
4.468971088206085E-016 0.000000000000000E+000
-1.932964110111875E-016 0.000000000000000E+000
2.571728841493069E-032 0.000000000000000E+000
-0.859394367283186 0.000000000000000E+000
-0.511313330045221 0.000000000000000E+000
1.453185265678033E-017 0.000000000000000E+000
4.046575623994139E-016 0.000000000000000E+000
-9.148802934298208E-017 0.000000000000000E+000
1.887584044951797E-041 0.000000000000000E+000
</DISPLACEMENT_PATTERN>
</PERTURBATION.1>
<PERTURBATION.2>
<DISPLACEMENT_PATTERN>
0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
-2.029477492750536E-016 0.000000000000000E+000
-6.209974752967200E-017 0.000000000000000E+000
-2.738287671744540E-032 0.000000000000000E+000
-0.511313330045221 0.000000000000000E+000
0.859394367283185 0.000000000000000E+000
-9.423357819237072E-017 0.000000000000000E+000
-3.281710246797011E-016 0.000000000000000E+000
2.397211858796781E-016 0.000000000000000E+000
-2.009834016465774E-041 0.000000000000000E+000
</DISPLACEMENT_PATTERN>
</PERTURBATION.2>
</REPRESENTION.3>
<REPRESENTION.4>
<NUMBER_OF_PERTURBATIONS>1</NUMBER_OF_PERTURBATIONS>
<PERTURBATION.1>
<DISPLACEMENT_PATTERN>
0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
-1.00000000000000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
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0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
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0.000000000000000E+000 0.000000000000000E+000
</DISPLACEMENT_PATTERN>
</PERTURBATION.1>
</REPRESENTION.4>
<REPRESENTION.5>
<NUMBER_OF_PERTURBATIONS>1</NUMBER_OF_PERTURBATIONS>
<PERTURBATION.1>
<DISPLACEMENT_PATTERN>
0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
-4.050688341362703E-017 0.000000000000000E+000
1.959366946517150E-016 0.000000000000000E+000
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-4.893343778020848E-017 0.000000000000000E+000
-1.00000000000000 0.000000000000000E+000
-6.291688016000724E-017 0.000000000000000E+000
1.063033720174371E-016 0.000000000000000E+000
-5.932586289637633E-032 0.000000000000000E+000
</DISPLACEMENT_PATTERN>
</PERTURBATION.1>
</REPRESENTION.5>
<REPRESENTION.6>
<NUMBER_OF_PERTURBATIONS>1</NUMBER_OF_PERTURBATIONS>
<PERTURBATION.1>
<DISPLACEMENT_PATTERN>
0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
4.970358617257299E-018 0.000000000000000E+000
-9.361571991592560E-018 0.000000000000000E+000
-0.707106781186547 0.000000000000000E+000
-1.214177866098372E-042 0.000000000000000E+000
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3.903629189281235E-032 0.000000000000000E+000
-4.970358491768514E-018 0.000000000000000E+000
-6.524492742106978E-017 0.000000000000000E+000
-0.707106781186548 0.000000000000000E+000
</DISPLACEMENT_PATTERN>
</PERTURBATION.1>
</REPRESENTION.6>
<REPRESENTION.7>
<NUMBER_OF_PERTURBATIONS>1</NUMBER_OF_PERTURBATIONS>
<PERTURBATION.1>
<DISPLACEMENT_PATTERN>
0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
-1.761788013327486E-018 0.000000000000000E+000
-6.458491148374708E-018 0.000000000000000E+000
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-1.141768766513199E-043 0.000000000000000E+000
-2.548285727154236E-042 0.000000000000000E+000
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-5.492022931832189E-017 0.000000000000000E+000
0.707106781186547 0.000000000000000E+000
</DISPLACEMENT_PATTERN>
</PERTURBATION.1>
</REPRESENTION.7>
<REPRESENTION.8>
<NUMBER_OF_PERTURBATIONS>2</NUMBER_OF_PERTURBATIONS>
<PERTURBATION.1>
<DISPLACEMENT_PATTERN>
-0.511313409390006 0.000000000000000E+000
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0.000000000000000E+000 0.000000000000000E+000
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0.000000000000000E+000 0.000000000000000E+000
</DISPLACEMENT_PATTERN>
</PERTURBATION.1>
<PERTURBATION.2>
<DISPLACEMENT_PATTERN>
-0.859394320075463 0.000000000000000E+000
-0.511313409390005 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
</DISPLACEMENT_PATTERN>
</PERTURBATION.2>
</REPRESENTION.8>
</IRREPS_INFO>
</Root>
Code: Select all
<?xml version="1.0" encoding="UTF-8"?>
<Root>
<IRREPS_INFO>
<QPOINT_NUMBER>2</QPOINT_NUMBER>
<QPOINT_GROUP_RANK>12</QPOINT_GROUP_RANK>
<MINUS_Q_SYM>false</MINUS_Q_SYM>
<NUMBER_IRR_REP>12</NUMBER_IRR_REP>
<REPRESENTION.1>
<NUMBER_OF_PERTURBATIONS>1</NUMBER_OF_PERTURBATIONS>
<PERTURBATION.1>
<DISPLACEMENT_PATTERN>
0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
-0.500000000137860 0.000000000000000E+000
-5.078698295246653E-010 -0.499999999862140
-5.867968607355258E-018 -3.140713235928715E-017
-1.109011594354863E-017 -1.519270221453001E-017
8.094760998539247E-017 -1.414794972155064E-017
-1.292774079137371E-017 -5.621214202874240E-017
-0.500000000137861 -1.235123114895487E-015
-5.078712450590217E-010 -0.499999999862139
-6.834688291395832E-018 1.439499609309661E-018
</DISPLACEMENT_PATTERN>
</PERTURBATION.1>
</REPRESENTION.1>
<REPRESENTION.2>
<NUMBER_OF_PERTURBATIONS>1</NUMBER_OF_PERTURBATIONS>
<PERTURBATION.1>
<DISPLACEMENT_PATTERN>
0.000000000000000E+000 0.000000000000000E+000
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2.906630739665710E-017 -7.061257289385647E-017
0.500000000331506 8.604228440844963E-016
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</DISPLACEMENT_PATTERN>
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<REPRESENTION.3>
<NUMBER_OF_PERTURBATIONS>1</NUMBER_OF_PERTURBATIONS>
<PERTURBATION.1>
<DISPLACEMENT_PATTERN>
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3.153682172618936E-017 -6.425830100700606E-017
1.266800088856310E-016 1.380418940506779E-016
2.022906973413910E-017 -8.722012925053381E-017
-8.775011922191987E-034 -1.059150867618054E-033
</DISPLACEMENT_PATTERN>
</PERTURBATION.1>
</REPRESENTION.3>
<REPRESENTION.4>
<NUMBER_OF_PERTURBATIONS>1</NUMBER_OF_PERTURBATIONS>
<PERTURBATION.1>
<DISPLACEMENT_PATTERN>
0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
-0.499999999668494 0.000000000000000E+000
1.221254194994081E-009 -0.500000000331506
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3.267398849235080E-017 -2.024900567910873E-016
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0.499999999668494 1.110223024625157E-016
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-3.574451365348185E-017 6.720678469891602E-018
</DISPLACEMENT_PATTERN>
</PERTURBATION.1>
</REPRESENTION.4>
<REPRESENTION.5>
<NUMBER_OF_PERTURBATIONS>1</NUMBER_OF_PERTURBATIONS>
<PERTURBATION.1>
<DISPLACEMENT_PATTERN>
0.000000000000000E+000 0.000000000000000E+000
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-1.00000000000000 0.000000000000000E+000
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0.000000000000000E+000 0.000000000000000E+000
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</DISPLACEMENT_PATTERN>
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</REPRESENTION.5>
<REPRESENTION.6>
<NUMBER_OF_PERTURBATIONS>1</NUMBER_OF_PERTURBATIONS>
<PERTURBATION.1>
<DISPLACEMENT_PATTERN>
0.000000000000000E+000 0.000000000000000E+000
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2.065228822640571E-016 1.622452614296733E-016
-5.297263332137036E-031 6.939529989656803E-032
-8.674091546887655E-016 3.471611737191284E-016
4.398044347206748E-016 7.737821758653644E-016
-1.00000000000000 0.000000000000000E+000
-9.735423145785471E-017 2.469517744256658E-016
2.527192966306351E-016 9.073727813835315E-017
-2.239981928262118E-031 -1.486362202478476E-032
</DISPLACEMENT_PATTERN>
</PERTURBATION.1>
</REPRESENTION.6>
<REPRESENTION.7>
<NUMBER_OF_PERTURBATIONS>1</NUMBER_OF_PERTURBATIONS>
<PERTURBATION.1>
<DISPLACEMENT_PATTERN>
0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
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-0.707106780899935 0.000000000000000E+000
1.055868170674046E-009 0.707106781473160
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-1.775146696113944E-016 9.206387113987081E-017
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-2.463163651960287E-031 -1.056894294353364E-030
</DISPLACEMENT_PATTERN>
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</REPRESENTION.7>
<REPRESENTION.8>
<NUMBER_OF_PERTURBATIONS>1</NUMBER_OF_PERTURBATIONS>
<PERTURBATION.1>
<DISPLACEMENT_PATTERN>
0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
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-0.707106781186548 0.000000000000000E+000
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6.934683089832696E-031 -4.134286164153647E-032
2.247881185367585E-018 1.888101827078583E-016
1.043628431430882E-016 -2.527683918800083E-017
-0.707106781186548 4.558114062381301E-018
</DISPLACEMENT_PATTERN>
</PERTURBATION.1>
</REPRESENTION.8>
<REPRESENTION.9>
<NUMBER_OF_PERTURBATIONS>1</NUMBER_OF_PERTURBATIONS>
<PERTURBATION.1>
<DISPLACEMENT_PATTERN>
0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
-9.641287513107345E-017 3.772932471345060E-016
4.663525154287419E-016 6.589596391096126E-017
-0.707106781186548 0.000000000000000E+000
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-3.810266508119773E-031 -9.188540199237722E-032
6.310885405644720E-031 -3.656638369233116E-032
-7.716300950930303E-017 4.531649184838378E-016
3.612488643046067E-016 9.501871841201784E-017
0.707106781186548 -4.558114062381187E-018
</DISPLACEMENT_PATTERN>
</PERTURBATION.1>
</REPRESENTION.9>
<REPRESENTION.10>
<NUMBER_OF_PERTURBATIONS>1</NUMBER_OF_PERTURBATIONS>
<PERTURBATION.1>
<DISPLACEMENT_PATTERN>
0.000000000000000E+000 0.000000000000000E+000
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</DISPLACEMENT_PATTERN>
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</Root>
Re: Issues running epw.x to calculate the electro-phonon coupling
Hi H. Lee
I have checked ph.out file and prefix.dyn file, and found a problem that could lead to error reporting, but I am not clear that it is just not the problem that leads to error reporting. I hope you can help me check it.
ph.out
prefix.dyn2
epw.out
irreducible q point # 2 in epw.out is '0.000000000 0.000000000 -0.182648357', but in ph.out and prefix.dyn2 the q2 point is '0.000000000 0.000000000 -0.180268574'. Is this the source of the error? Do I need to re-select the qpoint of ph.in.
I have checked ph.out file and prefix.dyn file, and found a problem that could lead to error reporting, but I am not clear that it is just not the problem that leads to error reporting. I hope you can help me check it.
ph.out
Code: Select all
Program PHONON v.6.7MaX starts on 16Jan2023 at 19:17:40
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 56 processors
MPI processes distributed on 2 nodes
R & G space division: proc/nbgrp/npool/nimage = 56
Waiting for input...
Reading input from standard input
Reading xml data from directory:
./tmp/PbTaSe2.save/
Message from routine read_pp_mesh:
mesh size missing, using the one in header
Message from routine read_pp_mesh:
mesh size missing, using the one in header
Message from routine read_pp_mesh:
mesh size missing, using the one in header
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 10 10 3 562 562 79
Max 11 11 4 577 577 99
Sum 595 595 169 31863 31863 5121
Reading collected, re-writing distributed wavefunctions
Phonon calculation in the non-collinear magnetic case;
please cite A. Urru and A. Dal Corso, Phys. Rev. B 100,
045115 (2019) for the theoretical background.
Dynamical matrices for ( 6, 6, 2) uniform grid of q-points
( 20 q-points):
N xq(1) xq(2) xq(3)
1 0.000000000 0.000000000 0.000000000
2 0.000000000 0.000000000 -0.180268574
3 0.000000000 0.189903662 0.000000000
4 0.000000000 0.189903662 -0.180268574
5 0.000000000 0.379807323 0.000000000
6 0.000000000 0.379807323 -0.180268574
7 0.000000000 -0.569710985 0.000000000
8 0.000000000 -0.569710985 -0.180268574
9 0.164461395 0.284855492 0.000000000
10 0.164461395 0.284855492 -0.180268574
11 0.164461395 0.474759154 0.000000000
12 0.164461395 0.474759154 -0.180268574
13 0.328922791 0.569710985 0.000000000
14 0.328922791 0.569710985 -0.180268574
15 0.328922791 0.000000000 0.000000000
16 0.328922791 0.000000000 -0.180268574
17 -0.493384186 -0.664662816 0.000000000
18 -0.493384186 -0.664662816 -0.180268574
19 -0.328922791 -0.569710985 0.000000000
20 -0.328922791 -0.569710985 -0.180268574
Saving dvscf to file. Distribute only q points, not irreducible represetations.
Calculation of q = 0.0000000 0.0000000 0.0000000
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 10 10 3 562 562 79
Max 11 11 4 577 577 99
Sum 595 595 169 31863 31863 5121
Title:
--
bravais-lattice index = 0
lattice parameter (alat) = 6.4682 a.u.
unit-cell volume = 667.5791 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 3
number of electrons = 39.00
number of Kohn-Sham states= 48
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 200.0000 Ry
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Noncollinear calculation with spin-orbit
celldm(1)= 6.468211 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) = ( 1.013409 0.000000 0.000000 )
a(2) = ( -0.506705 0.877638 0.000000 )
a(3) = ( 0.000000 0.000000 2.773639 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 0.986768 0.569711 0.000000 )
b(2) = ( 0.000000 1.139422 0.000000 )
b(3) = ( 0.000000 0.000000 0.360537 )
PseudoPot. # 1 for Ta read from file:
../../Ta.SG15.PBE.UPF
MD5 check sum: ef119c940e4415cb7ea1f0910f6c5d17
Pseudo is Norm-conserving, Zval = 13.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1450 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
PseudoPot. # 2 for Pb read from file:
../../Pb-d.SG15.PBE.UPF
MD5 check sum: 7c0e769f916e6b90472b3c5f74a49b57
Pseudo is Norm-conserving, Zval = 14.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1678 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
PseudoPot. # 3 for Se read from file:
../../Se.SG15.PBE.UPF
MD5 check sum: 7f1a721d25da6d3b48fe69a3bfe535e5
Pseudo is Norm-conserving, Zval = 6.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1214 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Code: Select all
Dynamical matrix file
--
3 4 0 6.4682113 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Basis vectors
1.013409052 0.000000000 0.000000000
-0.506704527 0.877637984 0.000000000
0.000000000 0.000000000 2.773639292
1 'Ta ' 164923.921757601
2 'Pb ' 188851.247172114
3 'Se ' 71967.6374358595
1 2 0.0000000000 0.0000000000 0.0000000000
2 3 0.0000000000 0.0000000000 0.9025528753
3 1 -0.0000005074 0.5850922819 1.3868196460
4 3 0.0000000000 0.0000000000 1.8710864167
Dynamical Matrix in cartesian axes
q = ( 0.000000000 0.000000000 -0.180268574 )
1 1
0.04939253 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.04939253 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.06845794 0.00000000
1 2
0.00032998 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
0.00000000 0.00000000 0.00032998 0.00000000 -0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 -0.02042597 -0.00000000
1 3
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1 4
-0.00032998 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000
-0.00000000 -0.00000000 -0.00032998 -0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.02042597 0.00000000
2 1
0.00032998 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
0.00000000 -0.00000000 0.00032998 -0.00000000 0.00000000 0.00000000
-0.00000000 0.00000000 -0.00000000 0.00000000 -0.02042597 0.00000000
2 2
0.14423084 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.14423084 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.26831678 0.00000000
2 3
-0.15184084 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
-0.00000000 0.00000000 -0.15184084 0.00000000 0.00000000 0.00000000
-0.00000000 0.00000000 -0.00000000 0.00000000 -0.20515197 0.00000000
2 4
0.01005812 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.01005812 0.00000000 -0.00000000 0.00000000
-0.00000000 0.00000000 0.00000000 0.00000000 -0.02891442 0.00000000
3 1
0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
3 2
-0.15184084 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000
-0.00000000 -0.00000000 -0.15184084 -0.00000000 -0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 -0.20515197 -0.00000000
3 3
0.30657141 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.30657141 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.42490688 0.00000000
3 4
-0.15184084 -0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000
-0.00000000 -0.00000000 -0.15184084 -0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 -0.20515197 -0.00000000
4 1
-0.00032998 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
-0.00000000 0.00000000 -0.00032998 0.00000000 0.00000000 0.00000000
-0.00000000 0.00000000 0.00000000 0.00000000 0.02042597 -0.00000000
4 2
0.01005812 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.01005812 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 -0.00000000 0.00000000 -0.02891442 0.00000000
4 3
-0.15184084 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
-0.00000000 0.00000000 -0.15184084 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 -0.20515197 0.00000000
4 4
0.14423084 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
0.00000000 0.00000000 0.14423084 0.00000000 -0.00000000 0.00000000
-0.00000000 0.00000000 -0.00000000 0.00000000 0.26831678 0.00000000
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 -0.180268574 )
**************************************************************************
freq ( 1) = 0.522160 [THz] = 17.417384 [cm-1]
( -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 )
( 0.294795 0.000000 -0.495480 0.000000 0.000000 0.000000 )
( 0.296028 0.000000 -0.497553 0.000000 0.000000 0.000000 )
( 0.294795 0.000000 -0.495480 0.000000 -0.000000 0.000000 )
freq ( 2) = 0.522160 [THz] = 17.417384 [cm-1]
( -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 )
( 0.495480 0.000000 0.294795 0.000000 -0.000000 0.000000 )
( 0.497553 0.000000 0.296028 0.000000 -0.000000 0.000000 )
( 0.495480 0.000000 0.294795 0.000000 -0.000000 0.000000 )
freq ( 3) = 1.682432 [THz] = 56.119882 [cm-1]
( 0.511309 0.000000 -0.859387 0.000000 -0.000000 0.000000 )
( -0.001463 0.000000 0.002458 0.000000 0.000000 0.000000 )
( -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
( 0.001463 0.000000 -0.002458 0.000000 0.000000 0.000000 )
freq ( 4) = 1.682432 [THz] = 56.119882 [cm-1]
( 0.859387 0.000000 0.511309 0.000000 0.000000 0.000000 )
( -0.002458 0.000000 -0.001463 0.000000 0.000000 0.000000 )
( 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 )
( 0.002458 0.000000 0.001463 0.000000 0.000000 0.000000 )
freq ( 5) = 1.684307 [THz] = 56.182441 [cm-1]
( 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 )
( -0.000000 0.000000 -0.000000 0.000000 -0.562934 0.000000 )
( -0.000000 0.000000 -0.000000 0.000000 -0.605154 0.000000 )
( -0.000000 0.000000 -0.000000 0.000000 -0.562934 0.000000 )
freq ( 6) = 1.935900 [THz] = 64.574669 [cm-1]
( -0.000000 0.000000 0.000000 0.000000 -0.994421 0.000000 )
( -0.000000 0.000000 -0.000000 0.000000 -0.074591 0.000000 )
( -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 )
( 0.000000 0.000000 -0.000000 0.000000 0.074591 0.000000 )
freq ( 7) = 4.491999 [THz] = 149.836971 [cm-1]
( -0.000788 0.000000 0.001325 0.000000 0.000000 0.000000 )
( -0.361553 0.000000 0.607683 0.000000 0.000000 0.000000 )
( 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 )
( 0.361553 0.000000 -0.607683 0.000000 -0.000000 0.000000 )
freq ( 8) = 4.491999 [THz] = 149.836971 [cm-1]
( 0.001325 0.000000 0.000788 0.000000 -0.000000 0.000000 )
( 0.607683 0.000000 0.361553 0.000000 0.000000 0.000000 )
( 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 )
( -0.607683 0.000000 -0.361553 0.000000 -0.000000 0.000000 )
freq ( 9) = 6.561185 [THz] = 218.857584 [cm-1]
( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
( 0.308035 0.000000 -0.517732 0.000000 0.000000 0.000000 )
( -0.267714 0.000000 0.449962 0.000000 0.000000 0.000000 )
( 0.308035 0.000000 -0.517732 0.000000 -0.000000 0.000000 )
freq ( 10) = 6.561185 [THz] = 218.857584 [cm-1]
( -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 )
( -0.517732 0.000000 -0.308035 0.000000 0.000000 0.000000 )
( 0.449962 0.000000 0.267714 0.000000 -0.000000 0.000000 )
( -0.517732 0.000000 -0.308035 0.000000 -0.000000 0.000000 )
freq ( 11) = 6.698924 [THz] = 223.452055 [cm-1]
( 0.000000 0.000000 0.000000 0.000000 0.040392 0.000000 )
( -0.000000 0.000000 -0.000000 0.000000 -0.706530 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
( -0.000000 0.000000 -0.000000 0.000000 0.706530 0.000000 )
freq ( 12) = 7.813492 [THz] = 260.630022 [cm-1]
( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
( -0.000000 0.000000 0.000000 0.000000 0.613243 0.000000 )
( -0.000000 0.000000 -0.000000 0.000000 -0.497860 0.000000 )
( 0.000000 0.000000 0.000000 0.000000 0.613243 0.000000 )
**************************************************************************
Code: Select all
``:oss/
`.+s+. .+ys--yh+ `./ss+.
-sh//yy+` +yy +yy -+h+-oyy
-yh- .oyy/.-sh. .syo-.:sy- /yh
`.-.` `yh+ -oyyyo. `/syys: oys `.`
`/+ssys+-` `sh+ ` oys` .:osyo`
-yh- ./syyooyo` .sys+/oyo--yh/
`yy+ .-:-. `-/+/:` -sh-
/yh. oys
``..---hho---------` .---------..` `.-----.` -hd+---.
`./osmNMMMMMMMMMMMMMMMs. +NNMMMMMMMMNNmh+. yNMMMMMNm- oNMMMMMNmo++:`
+sy--/sdMMMhyyyyyyyNMMh- .oyNMMmyyyyyhNMMm+` -yMMMdyyo:` .oyyNMMNhs+syy`
-yy/ /MMM+.`-+/``mMMy- `mMMh:`````.dMMN:` `MMMy-`-dhhy```mMMy:``+hs
-yy+` /MMMo:-mMM+`-oo/. mMMh: `dMMN/` dMMm:`dMMMMy..MMMo-.+yo`
.sys`/MMMMNNMMMs- mMMmyooooymMMNo: oMMM/sMMMMMM++MMN//oh:
`sh+/MMMhyyMMMs- `-` mMMMMMMMMMNmy+-` -MMMhMMMsmMMmdMMd/yy+
`-/+++oyy-/MMM+.`/hh/.`mNm:` mMMd+/////:-.` NMMMMMd/:NMMMMMy:/yyo/:.`
+os+//:-..-oMMMo:--:::-/MMMo. .-mMMd+---` hMMMMN+. oMMMMMo. `-+osyso:`
syo `mNMMMMMNNNNNNNNMMMo.oNNMMMMMNNNN:` +MMMMs:` dMMMN/` ``:syo
/yh` :syyyyyyyyyyyyyyyy+.`+syyyyyyyyo:` .oyys:` .oyys:` +yh
-yh- ```````````````` ````````` `` `` oys
-+h/------------------------::::::::://////++++++++++++++++++++++///////::::/yd:
shdddddddddddddddddddddddddddddhhhhhhhhyyyyyssssssssssssssssyyyyyyyhhhhhhhddddh`
S. Ponce, E. R. Margine, C. Verdi, and F. Giustino,
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.5.4.1 starts on 15Mar2023 at 17: 7:48
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 8 processors
MPI processes distributed on 1 nodes
K-points division: npool = 8
88542 MiB available memory on the printing compute node when the environment starts
Waiting for input...
Reading input from standard input
WARNING: The specified dis_win_min is ignored.
You should instead use bands_skipped = 'exclude_bands = ...'
to control the lower bound of band manifold.
Reading supplied temperature list.
Reading xml data from directory:
./PbTaSe2.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 1177 475 187 90067 22783 5619
Using Slab Decomposition
Reading collected, re-writing distributed wavefunctions
--
bravais-lattice index = 0
lattice parameter (a_0) = 6.5546 a.u.
unit-cell volume = 667.6154 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 3
kinetic-energy cut-off = 40.0000 Ry
charge density cut-off = 400.0000 Ry
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 6.55461 celldm(2)= 0.00000 celldm(3)= 0.00000
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 1.0000 0.0000 0.0000 )
a(2) = ( -0.5000 0.8660 0.0000 )
a(3) = ( 0.0000 0.0000 2.7375 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.0000 0.5774 0.0000 )
b(2) = ( 0.0000 1.1547 0.0000 )
b(3) = ( 0.0000 0.0000 0.3653 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (a_0 units)
1 Pb 207.2000 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 Se 78.9600 tau( 2) = ( 0.00000 0.00000 0.89079 )
3 Ta 180.9479 tau( 3) = ( -0.00000 0.57735 1.36875 )
4 Se 78.9600 tau( 4) = ( 0.00000 0.00000 1.84671 )
13 Sym.Ops. (with q -> -q+G )
G cutoff = 435.3059 ( 90067 G-vectors) FFT grid: ( 45, 45,120)
G cutoff = 174.1224 ( 22783 G-vectors) smooth grid: ( 27, 27, 27)
number of k points= 72 gaussian broad. (Ry)= 0.0200 ngauss = 1
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778
k( 2) = ( 0.0000000 0.0000000 0.1826484), wk = 0.0277778
k( 3) = ( 0.0000000 0.1924501 0.0000000), wk = 0.0277778
k( 4) = ( 0.0000000 0.1924501 0.1826484), wk = 0.0277778
k( 5) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0277778
k( 6) = ( 0.0000000 0.3849002 0.1826484), wk = 0.0277778
k( 7) = ( 0.0000000 0.5773503 0.0000000), wk = 0.0277778
k( 8) = ( 0.0000000 0.5773503 0.1826484), wk = 0.0277778
k( 9) = ( 0.0000000 0.7698004 0.0000000), wk = 0.0277778
k( 10) = ( 0.0000000 0.7698004 0.1826484), wk = 0.0277778
k( 11) = ( 0.0000000 0.9622504 0.0000000), wk = 0.0277778
k( 12) = ( 0.0000000 0.9622504 0.1826484), wk = 0.0277778
k( 13) = ( 0.1666667 0.0962250 0.0000000), wk = 0.0277778
k( 14) = ( 0.1666667 0.0962250 0.1826484), wk = 0.0277778
k( 15) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0277778
k( 16) = ( 0.1666667 0.2886751 0.1826484), wk = 0.0277778
k( 17) = ( 0.1666667 0.4811252 0.0000000), wk = 0.0277778
k( 18) = ( 0.1666667 0.4811252 0.1826484), wk = 0.0277778
k( 19) = ( 0.1666667 0.6735753 0.0000000), wk = 0.0277778
k( 20) = ( 0.1666667 0.6735753 0.1826484), wk = 0.0277778
k( 21) = ( 0.1666667 0.8660254 0.0000000), wk = 0.0277778
k( 22) = ( 0.1666667 0.8660254 0.1826484), wk = 0.0277778
k( 23) = ( 0.1666667 1.0584755 0.0000000), wk = 0.0277778
k( 24) = ( 0.1666667 1.0584755 0.1826484), wk = 0.0277778
k( 25) = ( 0.3333333 0.1924501 0.0000000), wk = 0.0277778
k( 26) = ( 0.3333333 0.1924501 0.1826484), wk = 0.0277778
k( 27) = ( 0.3333333 0.3849002 0.0000000), wk = 0.0277778
k( 28) = ( 0.3333333 0.3849002 0.1826484), wk = 0.0277778
k( 29) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0277778
k( 30) = ( 0.3333333 0.5773503 0.1826484), wk = 0.0277778
k( 31) = ( 0.3333333 0.7698004 0.0000000), wk = 0.0277778
k( 32) = ( 0.3333333 0.7698004 0.1826484), wk = 0.0277778
k( 33) = ( 0.3333333 0.9622505 0.0000000), wk = 0.0277778
k( 34) = ( 0.3333333 0.9622505 0.1826484), wk = 0.0277778
k( 35) = ( 0.3333333 1.1547005 0.0000000), wk = 0.0277778
k( 36) = ( 0.3333333 1.1547005 0.1826484), wk = 0.0277778
k( 37) = ( 0.5000000 0.2886751 0.0000000), wk = 0.0277778
k( 38) = ( 0.5000000 0.2886751 0.1826484), wk = 0.0277778
k( 39) = ( 0.5000000 0.4811252 0.0000000), wk = 0.0277778
k( 40) = ( 0.5000000 0.4811252 0.1826484), wk = 0.0277778
k( 41) = ( 0.5000000 0.6735753 0.0000000), wk = 0.0277778
k( 42) = ( 0.5000000 0.6735753 0.1826484), wk = 0.0277778
k( 43) = ( 0.5000000 0.8660254 0.0000000), wk = 0.0277778
k( 44) = ( 0.5000000 0.8660254 0.1826484), wk = 0.0277778
k( 45) = ( 0.5000000 1.0584755 0.0000000), wk = 0.0277778
k( 46) = ( 0.5000000 1.0584755 0.1826484), wk = 0.0277778
k( 47) = ( 0.5000000 1.2509256 0.0000000), wk = 0.0277778
k( 48) = ( 0.5000000 1.2509256 0.1826484), wk = 0.0277778
k( 49) = ( 0.6666667 0.3849002 0.0000000), wk = 0.0277778
k( 50) = ( 0.6666667 0.3849002 0.1826484), wk = 0.0277778
k( 51) = ( 0.6666667 0.5773503 0.0000000), wk = 0.0277778
k( 52) = ( 0.6666667 0.5773503 0.1826484), wk = 0.0277778
k( 53) = ( 0.6666667 0.7698004 0.0000000), wk = 0.0277778
k( 54) = ( 0.6666667 0.7698004 0.1826484), wk = 0.0277778
k( 55) = ( 0.6666667 0.9622505 0.0000000), wk = 0.0277778
k( 56) = ( 0.6666667 0.9622505 0.1826484), wk = 0.0277778
k( 57) = ( 0.6666667 1.1547005 0.0000000), wk = 0.0277778
k( 58) = ( 0.6666667 1.1547005 0.1826484), wk = 0.0277778
k( 59) = ( 0.6666667 1.3471506 0.0000000), wk = 0.0277778
k( 60) = ( 0.6666667 1.3471506 0.1826484), wk = 0.0277778
k( 61) = ( 0.8333333 0.4811252 0.0000000), wk = 0.0277778
k( 62) = ( 0.8333333 0.4811252 0.1826484), wk = 0.0277778
k( 63) = ( 0.8333333 0.6735753 0.0000000), wk = 0.0277778
k( 64) = ( 0.8333333 0.6735753 0.1826484), wk = 0.0277778
k( 65) = ( 0.8333333 0.8660254 0.0000000), wk = 0.0277778
k( 66) = ( 0.8333333 0.8660254 0.1826484), wk = 0.0277778
k( 67) = ( 0.8333333 1.0584755 0.0000000), wk = 0.0277778
k( 68) = ( 0.8333333 1.0584755 0.1826484), wk = 0.0277778
k( 69) = ( 0.8333333 1.2509256 0.0000000), wk = 0.0277778
k( 70) = ( 0.8333333 1.2509256 0.1826484), wk = 0.0277778
k( 71) = ( 0.8333333 1.4433757 0.0000000), wk = 0.0277778
k( 72) = ( 0.8333333 1.4433757 0.1826484), wk = 0.0277778
PseudoPot. # 1 for Ta read from file:
../../Ta.SG15.PBE.UPF
MD5 check sum: ef119c940e4415cb7ea1f0910f6c5d17
Pseudo is Norm-conserving, Zval = 13.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1450 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
PseudoPot. # 2 for Pb read from file:
../../Pb-d.SG15.PBE.UPF
MD5 check sum: 7c0e769f916e6b90472b3c5f74a49b57
Pseudo is Norm-conserving, Zval = 14.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1678 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
PseudoPot. # 3 for Se read from file:
../../Se.SG15.PBE.UPF
MD5 check sum: 7f1a721d25da6d3b48fe69a3bfe535e5
Pseudo is Norm-conserving, Zval = 6.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1214 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
EPW : 0.79s CPU 0.95s WALL
EPW : 1.93s CPU 2.11s WALL
-------------------------------------------------------------------
Wannierization on 6 x 6 x 2 electronic grid
-------------------------------------------------------------------
Spin CASE ( default = unpolarized )
Initializing Wannier90
Initial Wannier projections
( 0.00000 0.00000 0.32540) : l = 1 mr = 1
( 0.00000 0.00000 0.32540) : l = 1 mr = 2
( 0.00000 0.00000 0.32540) : l = 1 mr = 3
( 0.00000 0.00000 0.67460) : l = 1 mr = 1
( 0.00000 0.00000 0.67460) : l = 1 mr = 2
( 0.00000 0.00000 0.67460) : l = 1 mr = 3
( 0.00000 0.00000 0.00000) : l = 1 mr = 1
( 0.00000 0.00000 0.00000) : l = 1 mr = 2
( 0.00000 0.00000 0.00000) : l = 1 mr = 3
( 0.33333 0.66667 0.50000) : l = 2 mr = 1
( 0.33333 0.66667 0.50000) : l = 2 mr = 2
( 0.33333 0.66667 0.50000) : l = 2 mr = 3
( 0.33333 0.66667 0.50000) : l = 2 mr = 4
( 0.33333 0.66667 0.50000) : l = 2 mr = 5
- Number of bands is ( 34)
- Number of total bands is ( 34)
- Number of excluded bands is ( 0)
- Number of wannier functions is ( 14)
- All guiding functions are given
Reading data about k-point neighbours
- All neighbours are found
AMN
k points = 72 in 8 pools
1 of 9 on ionode
2 of 9 on ionode
3 of 9 on ionode
4 of 9 on ionode
5 of 9 on ionode
6 of 9 on ionode
7 of 9 on ionode
8 of 9 on ionode
9 of 9 on ionode
AMN calculated
MMN
k points = 72 in 8 pools
1 of 9 on ionode
2 of 9 on ionode
3 of 9 on ionode
4 of 9 on ionode
5 of 9 on ionode
6 of 9 on ionode
7 of 9 on ionode
8 of 9 on ionode
9 of 9 on ionode
MMN calculated
Running Wannier90
Wannier Function centers (cartesian, alat) and spreads (ang):
( 0.00454 0.00796 0.73035) : 1.80900
( -0.05207 -0.02010 0.97037) : 4.15628
( 0.01800 -0.14041 1.02361) : 3.40908
( 0.00249 0.00081 2.00275) : 1.95607
( -0.16082 -0.07282 1.70167) : 2.60782
( 0.00005 -0.00047 -0.00010) : 0.88810
( -0.00001 -0.00002 -0.00002) : 0.80173
( 1.00005 0.00002 -0.00000) : 0.82592
( -0.49995 -0.86574 0.00001) : 1.35074
( -0.50001 0.86597 -0.00007) : 0.70017
( -0.35698 0.76619 1.70210) : 2.81122
( 0.01540 0.17115 1.70328) : 2.85024
( 0.02598 0.14578 1.06889) : 2.15880
( 0.49986 0.86600 -0.00012) : 0.67288
-------------------------------------------------------------------
WANNIER : 14.14s CPU 19.39s WALL ( 1 calls)
-------------------------------------------------------------------
Calculating kgmap
Progress kgmap: ########################################
kmaps : 0.07s CPU 0.56s WALL ( 1 calls)
Symmetries of Bravais lattice: 24
Symmetries of crystal: 12
===================================================================
irreducible q point # 1
===================================================================
Symmetries of small group of q: 12
in addition sym. q -> -q+G:
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
Imposing acoustic sum rule on the dynamical matrix
q( 1 ) = ( 0.0000000 0.0000000 0.0000000 )
===================================================================
irreducible q point # 2
===================================================================
Symmetries of small group of q: 12
in addition sym. q -> -q+G:
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 -0.182648357
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine dynmat_asr (1):
wrong qpoint
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
Re: Issues running epw.x to calculate the electro-phonon coupling
Hi yq_zhao,
When I see your output files, the lattice parameters in scf.out/nscf.out and ph.out files are different. Did you use one scf.in file to calculate phonon and another scf.in for the EPW calculation? My suggestion would be to take the same scf.in file from the phonon calculation and rerun the EPW, the problem may be solved.
Please let me know if this works.
Best
Gyanu
Binghamton University
When I see your output files, the lattice parameters in scf.out/nscf.out and ph.out files are different. Did you use one scf.in file to calculate phonon and another scf.in for the EPW calculation? My suggestion would be to take the same scf.in file from the phonon calculation and rerun the EPW, the problem may be solved.
Please let me know if this works.
Best
Gyanu
Binghamton University
Re: Issues running epw.x to calculate the electro-phonon coupling
Hi Gyanu
Thanks for your reply.
I followed your advice and carefully checked scf.in in phonons and EPW files. There is a problem with not using the same scf.in. and the source of the error is probably in the scf.in inside phonons. I typed noncolin=.true. and lspinorb=.true. These two parameters are missing from scf.in in the epw file.
However, the operation of epw.x did not succeed. I hope you can give me some suggestions.
epw.out
scf.out (epw)
Thanks for your reply.
I followed your advice and carefully checked scf.in in phonons and EPW files. There is a problem with not using the same scf.in. and the source of the error is probably in the scf.in inside phonons. I typed noncolin=.true. and lspinorb=.true. These two parameters are missing from scf.in in the epw file.
However, the operation of epw.x did not succeed. I hope you can give me some suggestions.
epw.out
Code: Select all
``:oss/
`.+s+. .+ys--yh+ `./ss+.
-sh//yy+` +yy +yy -+h+-oyy
-yh- .oyy/.-sh. .syo-.:sy- /yh
`.-.` `yh+ -oyyyo. `/syys: oys `.`
`/+ssys+-` `sh+ ` oys` .:osyo`
-yh- ./syyooyo` .sys+/oyo--yh/
`yy+ .-:-. `-/+/:` -sh-
/yh. oys
``..---hho---------` .---------..` `.-----.` -hd+---.
`./osmNMMMMMMMMMMMMMMMs. +NNMMMMMMMMNNmh+. yNMMMMMNm- oNMMMMMNmo++:`
+sy--/sdMMMhyyyyyyyNMMh- .oyNMMmyyyyyhNMMm+` -yMMMdyyo:` .oyyNMMNhs+syy`
-yy/ /MMM+.`-+/``mMMy- `mMMh:`````.dMMN:` `MMMy-`-dhhy```mMMy:``+hs
-yy+` /MMMo:-mMM+`-oo/. mMMh: `dMMN/` dMMm:`dMMMMy..MMMo-.+yo`
.sys`/MMMMNNMMMs- mMMmyooooymMMNo: oMMM/sMMMMMM++MMN//oh:
`sh+/MMMhyyMMMs- `-` mMMMMMMMMMNmy+-` -MMMhMMMsmMMmdMMd/yy+
`-/+++oyy-/MMM+.`/hh/.`mNm:` mMMd+/////:-.` NMMMMMd/:NMMMMMy:/yyo/:.`
+os+//:-..-oMMMo:--:::-/MMMo. .-mMMd+---` hMMMMN+. oMMMMMo. `-+osyso:`
syo `mNMMMMMNNNNNNNNMMMo.oNNMMMMMNNNN:` +MMMMs:` dMMMN/` ``:syo
/yh` :syyyyyyyyyyyyyyyy+.`+syyyyyyyyo:` .oyys:` .oyys:` +yh
-yh- ```````````````` ````````` `` `` oys
-+h/------------------------::::::::://////++++++++++++++++++++++///////::::/yd:
shdddddddddddddddddddddddddddddhhhhhhhhyyyyyssssssssssssssssyyyyyyyhhhhhhhddddh`
S. Ponce, E. R. Margine, C. Verdi, and F. Giustino,
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.5.3.1 starts on 19Mar2023 at 20:49:54
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 64 processors
MPI processes distributed on 1 nodes
K-points division: npool = 64
Waiting for input...
Reading input from standard input
WARNING: The specified dis_win_min is ignored.
You should instead use bands_skipped = 'exclude_bands = ...'
to control the lower bound of band manifold.
Reading supplied temperature list.
Reading xml data from directory:
./PbTaSe2.save/
Message from routine read_pp_mesh:
mesh size missing, using the one in header
Message from routine read_pp_mesh:
mesh size missing, using the one in header
Message from routine read_pp_mesh:
mesh size missing, using the one in header
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 595 595 223 31863 31863 7351
Reading collected, re-writing distributed wavefunctions
--
bravais-lattice index = 0
lattice parameter (a_0) = 6.4682 a.u.
unit-cell volume = 667.5791 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 3
kinetic-energy cut-off = 50.0000 Ry
charge density cut-off = 200.0000 Ry
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 6.46821 celldm(2)= 0.00000 celldm(3)= 0.00000
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 1.0134 0.0000 0.0000 )
a(2) = ( -0.5067 0.8776 0.0000 )
a(3) = ( 0.0000 0.0000 2.7736 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 0.9868 0.5697 0.0000 )
b(2) = ( 0.0000 1.1394 0.0000 )
b(3) = ( 0.0000 0.0000 0.3605 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (a_0 units)
1 Pb 207.2000 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 Se 78.9600 tau( 2) = ( 0.00000 0.00000 0.90255 )
3 Ta 180.9479 tau( 3) = ( -0.00000 0.58509 1.38682 )
4 Se 78.9600 tau( 4) = ( 0.00000 0.00000 1.87109 )
13 Sym.Ops. (with q -> -q+G )
G cutoff = 211.9526 ( 31863 G-vectors) FFT grid: ( 30, 30, 81)
number of k points= 72 gaussian broad. (Ry)= 0.0200 ngauss = 1
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889
k( 2) = ( 0.0000000 0.0000000 0.1802686), wk = 0.0138889
k( 3) = ( 0.0000000 0.1899037 0.0000000), wk = 0.0138889
k( 4) = ( 0.0000000 0.1899037 0.1802686), wk = 0.0138889
k( 5) = ( 0.0000000 0.3798073 0.0000000), wk = 0.0138889
k( 6) = ( 0.0000000 0.3798073 0.1802686), wk = 0.0138889
k( 7) = ( 0.0000000 0.5697110 0.0000000), wk = 0.0138889
k( 8) = ( 0.0000000 0.5697110 0.1802686), wk = 0.0138889
k( 9) = ( 0.0000000 0.7596146 0.0000000), wk = 0.0138889
k( 10) = ( 0.0000000 0.7596146 0.1802686), wk = 0.0138889
k( 11) = ( 0.0000000 0.9495183 0.0000000), wk = 0.0138889
k( 12) = ( 0.0000000 0.9495183 0.1802686), wk = 0.0138889
k( 13) = ( 0.1644614 0.0949518 0.0000000), wk = 0.0138889
k( 14) = ( 0.1644614 0.0949518 0.1802686), wk = 0.0138889
k( 15) = ( 0.1644614 0.2848555 0.0000000), wk = 0.0138889
k( 16) = ( 0.1644614 0.2848555 0.1802686), wk = 0.0138889
k( 17) = ( 0.1644614 0.4747592 0.0000000), wk = 0.0138889
k( 18) = ( 0.1644614 0.4747592 0.1802686), wk = 0.0138889
k( 19) = ( 0.1644614 0.6646628 0.0000000), wk = 0.0138889
k( 20) = ( 0.1644614 0.6646628 0.1802686), wk = 0.0138889
k( 21) = ( 0.1644614 0.8545665 0.0000000), wk = 0.0138889
k( 22) = ( 0.1644614 0.8545665 0.1802686), wk = 0.0138889
k( 23) = ( 0.1644614 1.0444701 0.0000000), wk = 0.0138889
k( 24) = ( 0.1644614 1.0444701 0.1802686), wk = 0.0138889
k( 25) = ( 0.3289228 0.1899037 0.0000000), wk = 0.0138889
k( 26) = ( 0.3289228 0.1899037 0.1802686), wk = 0.0138889
k( 27) = ( 0.3289228 0.3798073 0.0000000), wk = 0.0138889
k( 28) = ( 0.3289228 0.3798073 0.1802686), wk = 0.0138889
k( 29) = ( 0.3289228 0.5697110 0.0000000), wk = 0.0138889
k( 30) = ( 0.3289228 0.5697110 0.1802686), wk = 0.0138889
k( 31) = ( 0.3289228 0.7596146 0.0000000), wk = 0.0138889
k( 32) = ( 0.3289228 0.7596146 0.1802686), wk = 0.0138889
k( 33) = ( 0.3289228 0.9495183 0.0000000), wk = 0.0138889
k( 34) = ( 0.3289228 0.9495183 0.1802686), wk = 0.0138889
k( 35) = ( 0.3289228 1.1394220 0.0000000), wk = 0.0138889
k( 36) = ( 0.3289228 1.1394220 0.1802686), wk = 0.0138889
k( 37) = ( 0.4933842 0.2848555 0.0000000), wk = 0.0138889
k( 38) = ( 0.4933842 0.2848555 0.1802686), wk = 0.0138889
k( 39) = ( 0.4933842 0.4747592 0.0000000), wk = 0.0138889
k( 40) = ( 0.4933842 0.4747592 0.1802686), wk = 0.0138889
k( 41) = ( 0.4933842 0.6646628 0.0000000), wk = 0.0138889
k( 42) = ( 0.4933842 0.6646628 0.1802686), wk = 0.0138889
k( 43) = ( 0.4933842 0.8545665 0.0000000), wk = 0.0138889
k( 44) = ( 0.4933842 0.8545665 0.1802686), wk = 0.0138889
k( 45) = ( 0.4933842 1.0444701 0.0000000), wk = 0.0138889
k( 46) = ( 0.4933842 1.0444701 0.1802686), wk = 0.0138889
k( 47) = ( 0.4933842 1.2343738 0.0000000), wk = 0.0138889
k( 48) = ( 0.4933842 1.2343738 0.1802686), wk = 0.0138889
k( 49) = ( 0.6578456 0.3798073 0.0000000), wk = 0.0138889
k( 50) = ( 0.6578456 0.3798073 0.1802686), wk = 0.0138889
k( 51) = ( 0.6578456 0.5697110 0.0000000), wk = 0.0138889
k( 52) = ( 0.6578456 0.5697110 0.1802686), wk = 0.0138889
k( 53) = ( 0.6578456 0.7596146 0.0000000), wk = 0.0138889
k( 54) = ( 0.6578456 0.7596146 0.1802686), wk = 0.0138889
k( 55) = ( 0.6578456 0.9495183 0.0000000), wk = 0.0138889
k( 56) = ( 0.6578456 0.9495183 0.1802686), wk = 0.0138889
k( 57) = ( 0.6578456 1.1394220 0.0000000), wk = 0.0138889
k( 58) = ( 0.6578456 1.1394220 0.1802686), wk = 0.0138889
k( 59) = ( 0.6578456 1.3293256 0.0000000), wk = 0.0138889
k( 60) = ( 0.6578456 1.3293256 0.1802686), wk = 0.0138889
k( 61) = ( 0.8223070 0.4747592 0.0000000), wk = 0.0138889
k( 62) = ( 0.8223070 0.4747592 0.1802686), wk = 0.0138889
k( 63) = ( 0.8223070 0.6646628 0.0000000), wk = 0.0138889
k( 64) = ( 0.8223070 0.6646628 0.1802686), wk = 0.0138889
k( 65) = ( 0.8223070 0.8545665 0.0000000), wk = 0.0138889
k( 66) = ( 0.8223070 0.8545665 0.1802686), wk = 0.0138889
k( 67) = ( 0.8223070 1.0444701 0.0000000), wk = 0.0138889
k( 68) = ( 0.8223070 1.0444701 0.1802686), wk = 0.0138889
k( 69) = ( 0.8223070 1.2343738 0.0000000), wk = 0.0138889
k( 70) = ( 0.8223070 1.2343738 0.1802686), wk = 0.0138889
k( 71) = ( 0.8223070 1.4242775 0.0000000), wk = 0.0138889
k( 72) = ( 0.8223070 1.4242775 0.1802686), wk = 0.0138889
PseudoPot. # 1 for Ta read from file:
../../Ta.SG15.PBE.UPF
MD5 check sum: ef119c940e4415cb7ea1f0910f6c5d17
Pseudo is Norm-conserving, Zval = 13.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1450 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
PseudoPot. # 2 for Pb read from file:
../../Pb-d.SG15.PBE.UPF
MD5 check sum: 7c0e769f916e6b90472b3c5f74a49b57
Pseudo is Norm-conserving, Zval = 14.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1678 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
PseudoPot. # 3 for Se read from file:
../../Se.SG15.PBE.UPF
MD5 check sum: 7f1a721d25da6d3b48fe69a3bfe535e5
Pseudo is Norm-conserving, Zval = 6.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1214 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
EPW : 1.00s CPU 6.32s WALL
EPW : 1.54s CPU 6.87s WALL
-------------------------------------------------------------------
Wannierization on 6 x 6 x 2 electronic grid
-------------------------------------------------------------------
Spin CASE ( non-collinear )
Initializing Wannier90
Initial Wannier projections
( 0.00000 0.00000 0.32540) : l = 1 mr = 1
( 0.00000 0.00000 0.32540) : l = 1 mr = 1
( 0.00000 0.00000 0.32540) : l = 1 mr = 2
( 0.00000 0.00000 0.32540) : l = 1 mr = 2
( 0.00000 0.00000 0.32540) : l = 1 mr = 3
( 0.00000 0.00000 0.32540) : l = 1 mr = 3
( 0.00000 0.00000 0.67460) : l = 1 mr = 1
( 0.00000 0.00000 0.67460) : l = 1 mr = 1
( 0.00000 0.00000 0.67460) : l = 1 mr = 2
( 0.00000 0.00000 0.67460) : l = 1 mr = 2
( 0.00000 0.00000 0.67460) : l = 1 mr = 3
( 0.00000 0.00000 0.67460) : l = 1 mr = 3
( 0.00000 0.00000 0.00000) : l = 1 mr = 1
( 0.00000 0.00000 0.00000) : l = 1 mr = 1
- Number of bands is ( 48)
- Number of total bands is ( 48)
- Number of excluded bands is ( 0)
- Number of wannier functions is ( 14)
- All guiding functions are given
Reading data about k-point neighbours
- All neighbours are found
AMN
k points = 72 in 64 pools
1 of 2 on ionode
2 of 2 on ionode
Code: Select all
Program PWSCF v.7.0 starts on 15Mar2023 at 15:56:44
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 8 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 8
649 MiB available memory on the printing compute node when the environment starts
Reading input from scf.in
Warning: card &CELL ignored
Warning: card / ignored
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
Message from routine setup:
no reason to have ecutrho>4*ecutwfc
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 147 59 18 11257 2845 482
Max 148 60 20 11259 2852 487
Sum 1177 475 151 90067 22783 3873
Using Slab Decomposition
bravais-lattice index = 0
lattice parameter (alat) = 6.5546 a.u.
unit-cell volume = 667.6154 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 3
number of electrons = 39.00
number of Kohn-Sham states= 24
kinetic-energy cutoff = 40.0000 Ry
charge density cutoff = 400.0000 Ry
scf convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 6.554615 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) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 2.737501 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 0.000000 )
b(2) = ( 0.000000 1.154701 0.000000 )
b(3) = ( 0.000000 0.000000 0.365297 )
PseudoPot. # 1 for Ta read from file:
../../Ta.SG15.PBE.UPF
MD5 check sum: ef119c940e4415cb7ea1f0910f6c5d17
Pseudo is Norm-conserving, Zval = 13.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1450 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
PseudoPot. # 2 for Pb read from file:
../../Pb-d.SG15.PBE.UPF
MD5 check sum: 7c0e769f916e6b90472b3c5f74a49b57
Pseudo is Norm-conserving, Zval = 14.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1678 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
.......
1.0000 1.0000 1.0000 1.0000 -0.0287 -0.0000 -0.0000 -0.0000
the Fermi energy is 10.0112 ev
! total energy = -270.86030587 Ry
estimated scf accuracy < 0.00000002 Ry
smearing contrib. (-TS) = -0.00022619 Ry
internal energy E=F+TS = -270.86007969 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -97.28428803 Ry
hartree contribution = 64.18235745 Ry
xc contribution = -36.32920293 Ry
ewald contribution = -201.42894618 Ry
convergence has been achieved in 9 iterations
Writing all to output data dir ./PbTaSe2.save/
init_run : 3.41s CPU 3.54s WALL ( 1 calls)
electrons : 69.91s CPU 72.21s WALL ( 1 calls)
Called by init_run:
wfcinit : 2.48s CPU 2.59s WALL ( 1 calls)
wfcinit:atom : 0.04s CPU 0.04s WALL ( 185 calls)
wfcinit:wfcr : 2.28s CPU 2.39s WALL ( 185 calls)
potinit : 0.49s CPU 0.50s WALL ( 1 calls)
hinit0 : 0.28s CPU 0.30s WALL ( 1 calls)
Called by electrons:
c_bands : 61.14s CPU 63.06s WALL ( 9 calls)
sum_band : 8.51s CPU 8.82s WALL ( 9 calls)
v_of_rho : 0.23s CPU 0.27s WALL ( 10 calls)
v_h : 0.01s CPU 0.02s WALL ( 10 calls)
v_xc : 0.22s CPU 0.26s WALL ( 10 calls)
mix_rho : 0.03s CPU 0.03s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 1.21s CPU 1.28s WALL ( 3515 calls)
init_us_2:cp : 1.19s CPU 1.26s WALL ( 3515 calls)
cegterg : 56.69s CPU 58.47s WALL ( 1665 calls)
Called by sum_band:
sum_band:wei : 0.19s CPU 0.19s WALL ( 9 calls)
sum_band:loo : 8.29s CPU 8.59s WALL ( 9 calls)
sum_band:buf : 0.08s CPU 0.08s WALL ( 1665 calls)
sum_band:ini : 0.58s CPU 0.61s WALL ( 1665 calls)
Called by *egterg:
cdiaghg : 10.06s CPU 10.23s WALL ( 8077 calls)
cegterg:over : 1.62s CPU 1.67s WALL ( 6412 calls)
cegterg:upda : 0.85s CPU 0.87s WALL ( 6412 calls)
cegterg:last : 1.20s CPU 1.22s WALL ( 3713 calls)
h_psi : 43.83s CPU 45.44s WALL ( 8262 calls)
g_psi : 0.16s CPU 0.17s WALL ( 6412 calls)
Called by h_psi:
h_psi:calbec : 1.92s CPU 1.99s WALL ( 8262 calls)
vloc_psi : 39.86s CPU 41.33s WALL ( 8262 calls)
add_vuspsi : 1.76s CPU 1.81s WALL ( 8262 calls)
General routines
calbec : 1.86s CPU 1.93s WALL ( 8262 calls)
fft : 0.14s CPU 0.16s WALL ( 117 calls)
ffts : 0.00s CPU 0.01s WALL ( 19 calls)
fftw : 43.46s CPU 45.06s WALL ( 260088 calls)
interpolate : 0.01s CPU 0.02s WALL ( 10 calls)
Parallel routines
PWSCF : 1m13.75s CPU 1m17.21s WALL
This run was terminated on: 15:58: 1 15Mar2023
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Re: Issues running epw.x to calculate the electro-phonon coupling
Hi yq_zhao,
Can you please send me your inputs for phonon and EPW calculations?
Thanks!
Gyanu
Can you please send me your inputs for phonon and EPW calculations?
Thanks!
Gyanu
Re: Issues running epw.x to calculate the electro-phonon coupling
Hi Gyanu
There are input file in phonons and EPW files.
scf.in (phonons)
ph.in
scf.in (EPW)
nscf.in
epw.in
There are input file in phonons and EPW files.
scf.in (phonons)
Code: Select all
&CONTROL
prefix='PbTaSe2',
calculation='scf', pseudo_dir='../../', outdir='./tmp', verbosity='high',
tprnfor=.true., tstress=.true., forc_conv_thr=3.88938e-05, nstep=100,
/
&SYSTEM
ibrav= 0,
celldm(1)=6.46821127,
lspinorb= .TRUE.
nat= 4,
noncolin= .TRUE.
ntyp= 3,
occupations = 'smearing',
smearing = 'methfessel-paxton',
degauss = 2.0d-2,
starting_magnetization(1)= 2.00e-1
starting_magnetization(2)= 0.00e+0
starting_magnetization(3)= 0.00e+0
ecutwfc = 50,
/
&ELECTRONS
conv_thr = 1.0d-8
mixing_beta = 0.8d0
/
&IONS
/
&CELL
press_conv_thr=0.1
/
ATOMIC_SPECIES
Ta 180.9479 Ta.SG15.PBE.UPF
Pb 207.2 Pb-d.SG15.PBE.UPF
Se 78.96 Se.SG15.PBE.UPF
CELL_PARAMETERS (alat= 6.46821127)
1.013409052 0.000000000 0.000000000
-0.506704527 0.877637984 -0.000000000
0.000000000 -0.000000000 2.773639292
ATOMIC_POSITIONS (crystal)
Pb 0.0000000000 -0.0000000000 -0.0000000000
Se -0.0000000000 -0.0000000000 0.3254038396
Ta 0.3333330000 0.6666670000 0.5000000000
Se 0.0000000000 0.0000000000 0.6745961604
K_POINTS {automatic}
18 18 8 0 0 0
Code: Select all
--
&inputph
outdir = './tmp',
prefix = 'PbTaSe2',
fildyn = 'PbTaSe2.dyn',
amass(1) = 180.9479,
amass(2) = 207.2,
amass(3) = 78.96,
fildvscf = 'dvscf'
ldisp = .true.,
trans = .true.,
nq1=6,
nq2=6,
nq3=2,
tr2_ph = 1.0d-12,
/
Code: Select all
&CONTROL
prefix='PbTaSe2',
calculation='scf', pseudo_dir='../../', outdir='./', verbosity='high',
tprnfor=.true., tstress=.true., forc_conv_thr=3.88938e-05, nstep=100,
/
&SYSTEM
ibrav= 0,
celldm(1)=6.46821127,
lspinorb= .True.
nat= 4,
noncolin= .True.
ntyp= 3,
occupations = 'smearing',
smearing = 'methfessel-paxton',
degauss = 2.0d-2,
ecutwfc = 50,
/
&ELECTRONS
conv_thr = 1.0d-8
mixing_beta = 0.8d0
/
&IONS
/
&CELL
press_conv_thr=0.1
/
ATOMIC_SPECIES
Ta 180.9479 Ta.SG15.PBE.UPF
Pb 207.2 Pb-d.SG15.PBE.UPF
Se 78.96 Se.SG15.PBE.UPF
CELL_PARAMETERS (alat= 6.46821127)
1.013409052 0.000000000 0.000000000
-0.506704527 0.877637984 -0.000000000
0.000000000 -0.000000000 2.773639292
ATOMIC_POSITIONS (crystal)
Pb 0.0000000000 -0.0000000000 -0.0000000000
Se -0.0000000000 -0.0000000000 0.3254038396
Ta 0.3333330000 0.6666670000 0.5000000000
Se 0.0000000000 0.0000000000 0.6745961604
K_POINTS {automatic}
18 18 8 0 0 0
Code: Select all
&CONTROL
prefix='PbTaSe2',
calculation='nscf', pseudo_dir='../../', outdir='./', verbosity='high',
tprnfor=.true., tstress=.true., forc_conv_thr=3.88938e-05, nstep=100,
/
&SYSTEM
ibrav= 0,
celldm(1)=6.46821127,
lspinorb= .True.
nat= 4,
noncolin= .True.
ntyp= 3,
occupations = 'smearing',
smearing = 'methfessel-paxton',
degauss = 2.0d-2,
ecutwfc = 50,
/
&ELECTRONS
conv_thr = 1.0d-8
mixing_beta = 0.8d0
/
&IONS
/
&CELL
press_conv_thr=0.1
/
ATOMIC_SPECIES
Ta 180.9479 Ta.SG15.PBE.UPF
Pb 207.2 Pb-d.SG15.PBE.UPF
Se 78.96 Se.SG15.PBE.UPF
CELL_PARAMETERS (alat= 6.46821127)
1.013409052 0.000000000 0.000000000
-0.506704527 0.877637984 -0.000000000
0.000000000 -0.000000000 2.773639292
ATOMIC_POSITIONS (crystal)
Pb 0.0000000000 -0.0000000000 -0.0000000000
Se -0.0000000000 -0.0000000000 0.3254038396
Ta 0.3333330000 0.6666670000 0.5000000000
Se 0.0000000000 0.0000000000 0.6745961604
K_POINTS {crystal}
72
0.00000000 0.00000000 0.00000000 1.388889e-02
0.00000000 0.00000000 0.50000000 1.388889e-02
0.00000000 0.16666667 0.00000000 1.388889e-02
0.00000000 0.16666667 0.50000000 1.388889e-02
0.00000000 0.33333333 0.00000000 1.388889e-02
0.00000000 0.33333333 0.50000000 1.388889e-02
0.00000000 0.50000000 0.00000000 1.388889e-02
0.00000000 0.50000000 0.50000000 1.388889e-02
0.00000000 0.66666667 0.00000000 1.388889e-02
0.00000000 0.66666667 0.50000000 1.388889e-02
0.00000000 0.83333333 0.00000000 1.388889e-02
0.00000000 0.83333333 0.50000000 1.388889e-02
0.16666667 0.00000000 0.00000000 1.388889e-02
0.16666667 0.00000000 0.50000000 1.388889e-02
0.16666667 0.16666667 0.00000000 1.388889e-02
0.16666667 0.16666667 0.50000000 1.388889e-02
0.16666667 0.33333333 0.00000000 1.388889e-02
0.16666667 0.33333333 0.50000000 1.388889e-02
0.16666667 0.50000000 0.00000000 1.388889e-02
0.16666667 0.50000000 0.50000000 1.388889e-02
0.16666667 0.66666667 0.00000000 1.388889e-02
0.16666667 0.66666667 0.50000000 1.388889e-02
0.16666667 0.83333333 0.00000000 1.388889e-02
0.16666667 0.83333333 0.50000000 1.388889e-02
0.33333333 0.00000000 0.00000000 1.388889e-02
0.33333333 0.00000000 0.50000000 1.388889e-02
0.33333333 0.16666667 0.00000000 1.388889e-02
0.33333333 0.16666667 0.50000000 1.388889e-02
0.33333333 0.33333333 0.00000000 1.388889e-02
0.33333333 0.33333333 0.50000000 1.388889e-02
0.33333333 0.50000000 0.00000000 1.388889e-02
0.33333333 0.50000000 0.50000000 1.388889e-02
0.33333333 0.66666667 0.00000000 1.388889e-02
0.33333333 0.66666667 0.50000000 1.388889e-02
0.33333333 0.83333333 0.00000000 1.388889e-02
0.33333333 0.83333333 0.50000000 1.388889e-02
0.50000000 0.00000000 0.00000000 1.388889e-02
0.50000000 0.00000000 0.50000000 1.388889e-02
0.50000000 0.16666667 0.00000000 1.388889e-02
0.50000000 0.16666667 0.50000000 1.388889e-02
0.50000000 0.33333333 0.00000000 1.388889e-02
0.50000000 0.33333333 0.50000000 1.388889e-02
0.50000000 0.50000000 0.00000000 1.388889e-02
0.50000000 0.50000000 0.50000000 1.388889e-02
0.50000000 0.66666667 0.00000000 1.388889e-02
0.50000000 0.66666667 0.50000000 1.388889e-02
0.50000000 0.83333333 0.00000000 1.388889e-02
0.50000000 0.83333333 0.50000000 1.388889e-02
0.66666667 0.00000000 0.00000000 1.388889e-02
0.66666667 0.00000000 0.50000000 1.388889e-02
0.66666667 0.16666667 0.00000000 1.388889e-02
0.66666667 0.16666667 0.50000000 1.388889e-02
0.66666667 0.33333333 0.00000000 1.388889e-02
0.66666667 0.33333333 0.50000000 1.388889e-02
0.66666667 0.50000000 0.00000000 1.388889e-02
0.66666667 0.50000000 0.50000000 1.388889e-02
0.66666667 0.66666667 0.00000000 1.388889e-02
0.66666667 0.66666667 0.50000000 1.388889e-02
0.66666667 0.83333333 0.00000000 1.388889e-02
0.66666667 0.83333333 0.50000000 1.388889e-02
0.83333333 0.00000000 0.00000000 1.388889e-02
0.83333333 0.00000000 0.50000000 1.388889e-02
0.83333333 0.16666667 0.00000000 1.388889e-02
0.83333333 0.16666667 0.50000000 1.388889e-02
0.83333333 0.33333333 0.00000000 1.388889e-02
0.83333333 0.33333333 0.50000000 1.388889e-02
0.83333333 0.50000000 0.00000000 1.388889e-02
0.83333333 0.50000000 0.50000000 1.388889e-02
0.83333333 0.66666667 0.00000000 1.388889e-02
0.83333333 0.66666667 0.50000000 1.388889e-02
0.83333333 0.83333333 0.00000000 1.388889e-02
0.83333333 0.83333333 0.50000000 1.388889e-02
Code: Select all
--
&inputepw
prefix = 'PbTaSe2',
amass(1) = 180.9479
amass(2) = 207.2
amass(3) = 78.96
outdir = './'
ep_coupling = .true.
elph = .true.
epbwrite = .true.
epbread = .false.
epwwrite = .true.
epwread = .false.
etf_mem = 1
nbndsub = 14,
wannierize = .true.
num_iter = 500
dis_froz_max= 7.8
dis_froz_min=-6.8
dis_win_max = 10.8
dis_win_min =-8.2
proj(1) = 'Se:p'
proj(2) = 'Pb:p'
proj(3) = 'Ta:d'
iverbosity = 2
eps_acustic = 2.0 ! Lowest boundary for the phonon frequency
ephwrite = .true. ! Writes .ephmat files used when Eliasberg = .true.
fsthick = 0.4 ! eV
degaussw = 0.10 ! eV
nsmear = 1
delta_smear = 0.04 ! eV
degaussq = 0.5 ! meV
nqstep = 500
eliashberg = .true.
laniso = .true.
limag = .true.
lpade = .true.
conv_thr_iaxis = 1.0d-4
wscut = 1.0 ! eV Upper limit over frequency integration/summation in the Elisashberg eq
nstemp = 1 ! Nr. of temps
temps = 0.5 ! K provide list of temperetures OR (nstemp and temps = tempsmin tempsmax for even space mode)
nsiter = 500
muc = 0.16
dvscf_dir = '../phonons/save'
nk1 = 6
nk2 = 6
nk3 = 2
nq1 = 6
nq2 = 6
nq3 = 2
mp_mesh_k = .true.
nkf1 = 60
nkf2 = 60
nkf3 = 20
nqf1 = 30
nqf2 = 30
nqf3 = 10
/