[QE-users] Error in routine phq_readin
Mauro Sgroi
maurofrancesco.sgroi at gmail.com
Tue May 18 16:09:18 CEST 2021
Dear all,
I performed the calculation of Raman response on Li2TiS3.
The output of dynmat.x contains some *****.
So I'm not sure everything went correctly.
Could you please advise me on this point?
My ph.x input is:
Normal modes for LTS
&inputph
prefix='LTS'
outdir='/workhpc/FCA/FCA_CRF_STRUT/sgroi/tmp/LTS'
fildyn='dmat.lts'
amass(1)=6.941
amass(2)=47.867
amass(3)=32.06
tr2_ph=1.0d-14
epsil=.false.
lraman=.true.
trans=.true.
asr=.true.
/
0.0 0.0 0.0
The dynmat.x output is below.
Thanks a lot and best regards,
Mauro.
Program DYNMAT v.6.7MaX starts on 18May2021 at 14:14:37
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
Reading Dynamical Matrix from file
/workhpc/FCA/FCA_CRF_STRUT/sgroi/spider/disorder/raman/LTS_1292_simm_ph_1125223/dmat.lts
...Force constants read
...epsilon and Z* read
...Raman cross sections read
A direction for q was not specified:TO-LO splitting will be absent
Polarizability (A^3 units)
multiply by 0.001372 for Clausius-Mossotti correction
************ 0.000000 0.000000
0.000000************ 0.000000
0.000000 0.000000************
IR activities are in (D/A)^2/amu units
Raman activities are in A^4/amu units
multiply Raman by 0.000002 for Clausius-Mossotti correction
# mode [cm-1] [THz] IR Raman depol.fact
1 -203.82 -6.1104 0.0000 0.0000 0.0446
2 -203.82 -6.1104 0.0000 0.0000 0.0471
3 -203.82 -6.1104 0.0000 0.0000 0.0026
4 -171.56 -5.1434 0.0000 0.0000 0.0690
5 -171.56 -5.1434 0.0000 0.0000 0.6894
6 -96.45 -2.8916 0.0688 0.0000 0.0583
7 -96.45 -2.8916 0.0688 0.0000 0.0437
8 -96.45 -2.8916 0.0688 0.0000 0.1033
9 -87.26 -2.6160 0.0000*************** 0.7500
10 -87.26 -2.6160 0.0000*************** 0.7500
11 -87.26 -2.6160 0.0000*************** 0.7500
12 -55.85 -1.6743 0.1865 0.0000 0.1152
13 -55.85 -1.6743 0.1865 0.0000 0.0240
14 -55.85 -1.6743 0.1865 0.0000 0.0315
15 48.66 1.4587 0.0000 0.0000 0.4895
16 48.66 1.4587 0.0000 0.0000 0.3789
17 48.66 1.4587 0.0000 0.0000 0.4825
18 53.37 1.6000 0.0000*************** 0.7500
19 53.37 1.6000 0.0000*************** 0.7500
20 53.37 1.6000 0.0000*************** 0.7500
21 66.49 1.9933 0.0000 0.0000 0.3844
22 66.49 1.9933 0.0000 0.0000 0.6394
23 66.49 1.9933 0.0000 0.0000 0.0280
24 74.33 2.2282 0.0000 0.0000 0.5755
25 74.33 2.2282 0.0000 0.0000 0.0468
26 74.33 2.2282 0.0000 0.0000 0.0004
27 75.33 2.2584 10.9827 0.0000 0.1195
28 75.33 2.2584 10.9827 0.0000 0.0807
29 75.33 2.2584 10.9827 0.0000 0.1219
30 82.26 2.4660 0.0000*************** 0.7500
31 82.26 2.4660 0.0000*************** 0.7500
32 82.26 2.4660 0.0000*************** 0.7500
33 82.70 2.4794 0.3903 0.0000 0.6775
34 82.70 2.4794 0.3903 0.0000 0.1438
35 82.70 2.4794 0.3903 0.0000 0.7137
36 109.56 3.2846 0.0000 0.0000 0.0240
37 109.56 3.2846 0.0000 0.0000 0.7465
38 109.56 3.2846 0.0000 0.0000 0.0211
39 113.76 3.4104 0.0000 0.0000 0.0018
40 113.76 3.4104 0.0000 0.0000 0.0971
41 125.29 3.7560 0.0000 0.0000 0.6289
42 125.72 3.7689 0.0000 0.0000 0.0914
43 125.72 3.7689 0.0000 0.0000 0.3137
44 125.72 3.7689 0.0000 0.0000 0.7290
45 128.01 3.8376 0.0000*************** 0.7500
46 128.01 3.8376 0.0000*************** 0.7500
47 130.81 3.9216 5.1099 0.0000 0.1490
48 130.81 3.9216 5.1099 0.0000 0.4817
49 130.81 3.9216 5.1099 0.0000 0.4423
50 141.66 4.2468 0.0000 0.0000 0.7302
51 141.66 4.2468 0.0000 0.0000 0.2103
52 141.66 4.2468 0.0000 0.0000 0.0873
53 147.03 4.4080 0.0000*************** 0.7500
54 147.03 4.4080 0.0000*************** 0.7500
55 147.03 4.4080 0.0000*************** 0.7500
56 148.81 4.4613 51.0029 0.0000 0.0780
57 148.81 4.4613 51.0029 0.0000 0.7235
58 148.81 4.4613 51.0029 0.0000 0.3316
59 152.81 4.5810 0.0000 0.0000 0.0221
60 161.24 4.8338 0.0000 0.0000 0.7343
61 161.24 4.8338 0.0000 0.0000 0.1435
62 161.24 4.8338 0.0000 0.0000 0.6876
63 161.54 4.8428 0.0000*************** 0.7500
64 161.54 4.8428 0.0000*************** 0.7500
65 161.54 4.8428 0.0000*************** 0.7500
66 162.99 4.8865 59.5231 0.0000 0.6788
67 162.99 4.8865 59.5231 0.0000 0.7385
68 162.99 4.8865 59.5231 0.0000 0.1309
69 165.88 4.9730 0.0000*************** 0.7500
70 165.88 4.9730 0.0000*************** 0.7500
71 166.26 4.9844 0.0000 0.0000 0.2318
72 166.26 4.9844 0.0000 0.0000 0.5836
73 166.26 4.9844 0.0000 0.0000 0.4044
74 166.57 4.9937 0.0000 0.0000 0.7472
75 166.57 4.9937 0.0000 0.0000 0.1073
76 174.41 5.2286 0.0000*************** 0.7500
77 174.41 5.2286 0.0000*************** 0.7500
78 188.56 5.6528 0.0708 0.0000 0.0000
79 188.56 5.6528 0.0708 0.0000 0.0000
80 188.56 5.6528 0.0708 0.0000 0.0000
81 189.62 5.6846 0.0000*************** 0.0000
82 195.24 5.8531 27.0529 0.0000 0.0014
83 195.24 5.8531 27.0529 0.0000 0.0017
84 195.24 5.8531 27.0529 0.0000 0.1376
85 200.54 6.0120 0.0000*************** 0.7500
86 200.54 6.0120 0.0000*************** 0.7500
87 200.54 6.0120 0.0000*************** 0.7500
88 201.99 6.0554 0.0000 0.0000 0.0689
89 201.99 6.0554 0.0000 0.0000 0.0737
90 201.99 6.0554 0.0000 0.0000 0.0027
91 205.73 6.1675 0.0000*************** 0.7500
92 205.73 6.1675 0.0000*************** 0.7500
93 209.84 6.2909 0.0000 0.0000 0.0370
94 209.84 6.2909 0.0000 0.0000 0.0034
95 209.84 6.2909 0.0000 0.0000 0.0009
96 213.97 6.4147 0.0000*************** 0.7500
97 213.97 6.4147 0.0000*************** 0.7500
98 213.97 6.4147 0.0000*************** 0.7500
99 214.48 6.4299 0.0000*************** 0.0000
100 223.03 6.6863 246.1916 0.0000 0.0000
101 223.03 6.6863 246.1916 0.0000 0.0000
102 223.03 6.6863 246.1916 0.0000 0.0000
103 223.12 6.6888 0.0000*************** 0.0000
104 225.35 6.7559 0.0000*************** 0.7500
105 225.35 6.7559 0.0000*************** 0.7500
106 229.33 6.8750 0.0000 0.0000 0.0032
107 236.96 7.1039 0.0000 0.0000 0.0052
108 236.96 7.1039 0.0000 0.0000 0.0018
109 237.44 7.1182 0.0000*************** 0.7500
110 237.44 7.1182 0.0000*************** 0.7500
111 243.43 7.2979 0.6900 0.0000 0.0187
112 243.43 7.2979 0.6900 0.0000 0.0025
113 243.43 7.2979 0.6900 0.0000 0.0585
114 247.34 7.4151 0.0000 0.0000 0.0062
115 247.34 7.4151 0.0000 0.0000 0.0021
116 247.34 7.4151 0.0000 0.0000 0.0025
117 268.74 8.0566 2.2052 0.0000 0.0266
118 268.74 8.0566 2.2052 0.0000 0.0054
119 268.74 8.0566 2.2052 0.0000 0.0040
120 269.29 8.0732 0.0000 0.0000 0.0034
121 269.29 8.0732 0.0000 0.0000 0.5315
122 269.29 8.0732 0.0000 0.0000 0.0008
123 274.44 8.2276 62.0341 0.0000 0.0168
124 274.44 8.2276 62.0341 0.0000 0.0343
125 274.44 8.2276 62.0341 0.0000 0.6886
126 275.83 8.2692 0.0000*************** 0.7500
127 275.83 8.2692 0.0000*************** 0.7500
128 275.83 8.2692 0.0000*************** 0.7500
129 290.33 8.7040 0.0000*************** 0.0000
130 291.86 8.7497 0.0000 0.0000 0.0000
131 293.27 8.7919 0.0000*************** 0.0000
132 294.57 8.8309 2.8472 0.0000 0.0002
133 294.57 8.8309 2.8472 0.0000 0.0000
134 294.57 8.8309 2.8472 0.0000 0.0001
135 296.28 8.8823 0.0000 0.0000 0.0003
136 296.28 8.8823 0.0000 0.0000 0.0350
137 296.28 8.8823 0.0000 0.0000 0.0032
138 300.23 9.0006 0.0000*************** 0.7500
139 300.23 9.0006 0.0000*************** 0.7500
140 308.69 9.2544 0.0000*************** 0.7500
141 308.69 9.2544 0.0000*************** 0.7500
142 308.69 9.2544 0.0000*************** 0.7500
143 310.57 9.3108 0.0000 0.0000 0.0037
144 314.66 9.4333 0.4477 0.0000 0.0025
145 314.66 9.4333 0.4477 0.0000 0.0810
146 314.66 9.4333 0.4477 0.0000 0.0833
147 333.94 10.0111 0.0000*************** 0.0000
148 335.37 10.0542 0.0000*************** 0.7500
149 335.37 10.0542 0.0000*************** 0.7500
150 336.93 10.1008 0.0000*************** 0.7500
151 336.93 10.1008 0.0000*************** 0.7500
152 336.93 10.1008 0.0000*************** 0.7500
153 341.84 10.2482 0.0000 0.0000 0.0001
154 358.11 10.7359 92.9430 0.0000 0.0002
155 358.11 10.7359 92.9430 0.0000 0.0010
156 358.11 10.7359 92.9430 0.0000 0.0018
157 359.66 10.7825 0.0000 0.0000 0.3999
158 359.66 10.7825 0.0000 0.0000 0.4718
159 359.66 10.7825 0.0000 0.0000 0.2722
160 370.14 11.0965 0.0000 0.0000 0.1442
161 370.14 11.0965 0.0000 0.0000 0.0046
162 370.14 11.0965 0.0000 0.0000 0.0016
DYNMAT : 0.12s CPU 0.16s WALL
This run was terminated on: 14:14:37 18May2021
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Il giorno mar 11 mag 2021 alle ore 15:12 Mauro Sgroi <
maurofrancesco.sgroi at gmail.com> ha scritto:
> Dear Lorenzo,
> I've resent the calculation with fixed occupations.
> It is working now.
> Thanks a lot and best regards,
> Mauro Sgroi.
>
> Il giorno lun 10 mag 2021 alle ore 22:58 Lorenzo Paulatto <
> paulatz at gmail.com> ha scritto:
>
>> Hello,
>> I suspect you cannot do Raman with tetrahedra, i.e. only
>> occupations="fixed" works. If you really need to use tetrahedra to have the
>> scf converge, I think you may follow it with an nscf calculation with fixed
>> occupation. There is a risk getting some divergency in the Raman tensor,
>> but if the CPU time is not prohibitive, it is worth a try.
>>
>> cheers
>>
>> --
>> Lorenzo Paulatto - Paris
>> On May 10 2021, at 10:48 pm, Mauro Sgroi <maurofrancesco.sgroi at gmail.com>
>> wrote:
>>
>> Dear QE users,
>> I'm trying to calculate the Raman response of the cubic Li2TiS3 material.
>> I'm using LDA, NC pseudopotentials and the tetrahedra method.
>> When I run ph.x I get the error message:
>>
>> Error in routine phq_readin (1):
>> no elec. field with metals
>>
>> even if I'm not using a smearing and I set epsil=.false.
>>
>> Below are my input files.
>> Could please give me advice?
>>
>> Thank you and best regards,
>> Mauro Sgroi
>> Centro Ricerche FIAT
>> Italy
>>
>> Normal modes for LTS
>> &inputph
>> prefix='LTS'
>> outdir='/workhpc/FCA/FCA_CRF_STRUT/sgroi/tmp/LTS'
>> fildyn='dmat.lts'
>> amass(1)=6.941
>> amass(2)=47.867
>> amass(3)=32.06
>> tr2_ph=1.0d-14
>> epsil=.false.
>> lraman=.true.
>> trans=.true.
>> asr=.true.
>> /
>> 0.0 0.0 0.0
>>
>>
>> &CONTROL
>> title = 'Li2TiS3'
>> pseudo_dir =
>> '/workhpc/FCA/FCA_CRF_STRUT/sgroi/DATABASE/ESPRESSO/ONCV'
>> prefix = 'LTS'
>> outdir = '/workhpc/FCA/FCA_CRF_STRUT/sgroi/tmp/LTS'
>> calculation = 'scf'
>> disk_io = 'default'
>> /
>> &SYSTEM
>> ibrav = 0
>> A = 10.736
>> nat = 54
>> ntyp = 3
>> ecutwfc = 100
>> ecutrho = 400
>> occupations = 'tetrahedra_opt'
>> input_dft = 'LDA'
>>
>> /
>> &ELECTRONS
>> electron_maxstep = 200
>> conv_thr = 1.0D-9
>> startingpot = 'atomic'
>> startingwfc = 'atomic'
>> mixing_mode = 'plain'
>> mixing_beta = 0.1
>> diagonalization = 'david'
>> diago_david_ndim = 4
>> /
>>
>> ATOMIC_SPECIES
>> Li 6.941 Li_ONCV_PBE-1.2.upf
>> Ti 47.867 Ti_ONCV_PBE-1.2.upf
>> S 32.06 S_ONCV_PBE-1.2.upf
>>
>> K_POINTS {automatic}
>> 5 5 5 1 1 1
>>
>> CELL_PARAMETERS {alat}
>> 0.000000 0.707107 0.707107
>> 0.707107 0.000000 0.707107
>> 0.707107 0.707107 0.000000
>>
>> ATOMIC_POSITIONS {CRYSTAL}
>> S 0.1593887455 0.1593887455 0.1593887455
>> S 0.8333333130 0.8333333130 0.8333333130
>> S 0.1714035391 0.1714035391 0.4952631329
>> S 0.8333333130 0.8333333130 0.4946417274
>> S 0.1714035391 0.4952631329 0.1714035391
>> S 0.8333333130 0.4946417274 0.8333333130
>> S 0.4952631329 0.1714035391 0.1714035391
>> S 0.4946417274 0.8333333130 0.8333333130
>> S 0.1720249296 0.8333333130 0.8333333130
>> S 0.4952631329 0.1714035391 0.4952631329
>> S 0.1720249296 0.8333333130 0.4946417274
>> S 0.4952631329 0.4952631329 0.1714035391
>> S 0.1720249296 0.4946417274 0.8333333130
>> S 0.8551670924 0.1593887455 0.1593887455
>> S 0.8333333130 0.1720249296 0.8333333130
>> S 0.1714035391 0.4952631329 0.4952631329
>> S 0.8333333130 0.1720249296 0.4946417274
>> S 0.1593887455 0.8551670924 0.1593887455
>> S 0.4946417274 0.1720249296 0.8333333130
>> S 0.8333333130 0.8333333130 0.1720249296
>> S 0.1593887455 0.1593887455 0.8551670924
>> S 0.8333333130 0.4946417274 0.1720249296
>> S 0.4946417274 0.8333333130 0.1720249296
>> S 0.5072779265 0.5072779265 0.8114995336
>> S 0.8114995336 0.5072779265 0.5072779265
>> S 0.5072779265 0.8114995336 0.5072779265
>> S 0.5072779265 0.5072779265 0.5072779265
>> Ti -0.0050323800 -0.0050323800 -0.0050323800
>> Ti 0.3484304831 -0.0050323800 -0.0050323800
>> Ti -0.0050323800 0.3484304831 -0.0050323800
>> Ti -0.0050323800 -0.0050323800 0.3484304831
>> Ti 0.6716990670 0.6716990670 0.3182362029
>> Ti 0.3182362029 0.6716990670 0.6716990670
>> Ti 0.6716990670 0.3182362029 0.6716990670
>> Ti 0.6716990670 0.6716990670 0.6716990670
>> Ti 0.3333333430 0.3333333430 0.3333333430
>> Li 0.3333333430 0.3333333430 0.6458068818
>> Li 0.6458068818 0.3333333430 0.3333333430
>> Li 0.3333333430 0.6458068818 0.3333333430
>> Li 0.0208598052 0.6458068818 0.3333333430
>> Li 0.0208598052 0.3333333430 0.3333333430
>> Li 0.0208598052 0.3333333430 0.6458068818
>> Li 0.6458068818 0.0208598052 0.3333333430
>> Li 0.3333333430 0.0208598052 0.6458068818
>> Li 0.3333333430 0.0208598052 0.3333333430
>> Li 0.3333333430 0.3333333430 0.0208598052
>> Li 0.3333333430 0.6458068818 0.0208598052
>> Li 0.6458068818 0.3333333430 0.0208598052
>> Li 0.6721036660 -0.0054369790 -0.0054369790
>> Li -0.0054369790 0.6721036660 -0.0054369790
>> Li -0.0054369790 -0.0054369790 0.6721036660
>> Li 0.6721036660 -0.0054369790 0.6721036660
>> Li 0.6721036660 0.6721036660 -0.0054369790
>> Li -0.0054369790 0.6721036660 0.6721036660
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