[CP2K-user] [CP2K:18261] PDOS calculation
alberto
albesantonocito at gmail.com
Tue Dec 27 13:52:34 UTC 2022
Hi Matthias,
I set EPS_CHECK_DIAG 1.0E-11 and the error message disappeared as you
explained well.
However it seems that the calculation is not going to converge.
The convergence trend seems to fluctuate:
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy
Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.20E+00 11.8 1.57782303 -12112.9546849296
-1.21E+04
2 Broy./Diag. 0.20E+00 12.6 1.41360797 -11797.5697037240
3.15E+02
3 Broy./Diag. 0.20E+00 14.2 0.25182412 -11489.7633872347
3.08E+02
4 Broy./Diag. 0.20E+00 12.9 0.78921329 -11770.1909876298
-2.80E+02
5 Broy./Diag. 0.20E+00 12.2 0.02495328 -12105.7026546609
-3.36E+02
6 Broy./Diag. 0.20E+00 20.4 0.10050094 -12074.9945814569
3.07E+01
7 Broy./Diag. 0.20E+00 12.9 0.36472368 -12057.6032668533
1.74E+01
8 Broy./Diag. 0.20E+00 12.1 0.41426274 -12072.3337582537
-1.47E+01
9 Broy./Diag. 0.20E+00 12.3 0.41888055 -12067.4117721744
4.92E+00
10 Broy./Diag. 0.20E+00 13.2 0.70632482 -12066.9683175127
4.43E-01
11 Broy./Diag. 0.20E+00 13.0 0.71565022 -12069.6475077398
-2.68E+00
12 Broy./Diag. 0.20E+00 12.6 0.54382315 -12069.1244959188
5.23E-01
13 Broy./Diag. 0.20E+00 12.4 0.68939824 -12070.4523252565
-1.33E+00
14 Broy./Diag. 0.20E+00 12.4 0.73493250 -12069.0342452558
1.42E+00
15 Broy./Diag. 0.20E+00 12.4 0.64958350 -12066.5955586108
2.44E+00
16 Broy./Diag. 0.20E+00 12.9 0.69876539 -12072.6509204338
-6.06E+00
17 Broy./Diag. 0.20E+00 12.4 0.77842504 -12067.6896625706
4.96E+00
18 Broy./Diag. 0.20E+00 13.1 0.79283007 -12072.0757883317
-4.39E+00
19 Broy./Diag. 0.20E+00 12.4 0.72864053 -12069.9443917448
2.13E+00
20 Broy./Diag. 0.20E+00 12.4 0.32785384 -12069.8817941743
6.26E-02
21 Broy./Diag. 0.20E+00 12.2 0.33745691 -12069.4724482699
4.09E-01
22 Broy./Diag. 0.20E+00 12.4 0.20665399 -12069.5707374969
-9.83E-02
23 Broy./Diag. 0.20E+00 12.3 0.13581078 -12069.6614190297
-9.07E-02
24 Broy./Diag. 0.20E+00 12.2 0.22245885 -12069.1517118246
5.10E-01
25 Broy./Diag. 0.20E+00 12.4 0.28250064 -12069.4242582399
-2.73E-01
26 Broy./Diag. 0.20E+00 12.8 0.31289661 -12069.4965982763
-7.23E-02
27 Broy./Diag. 0.20E+00 13.2 0.53496059 -12069.6103152554
-1.14E-01
28 Broy./Diag. 0.20E+00 14.4 0.68115210 -12069.5427850322
6.75E-02
29 Broy./Diag. 0.20E+00 12.2 0.42839820 -12069.6998749921
-1.57E-01
30 Broy./Diag. 0.20E+00 12.2 0.67640893 -12069.5517145971
1.48E-01
31 Broy./Diag. 0.20E+00 12.2 0.68028748 -12069.9994654634
-4.48E-01
32 Broy./Diag. 0.20E+00 12.5 0.68092524 -12069.8506980908
1.49E-01
33 Broy./Diag. 0.20E+00 12.7 0.68888976 -12069.9515968985
-1.01E-01
34 Broy./Diag. 0.20E+00 12.8 0.71456661 -12070.0858438011
-1.34E-01
35 Broy./Diag. 0.20E+00 12.1 0.54940456 -12069.2826493857
8.03E-01
36 Broy./Diag. 0.20E+00 15.1 0.48099143 -12069.4336214508
-1.51E-01
37 Broy./Diag. 0.20E+00 12.4 0.70033134 -12069.8568175002
-4.23E-01
38 Broy./Diag. 0.20E+00 12.2 0.76165647 -12069.3821233296
4.75E-01
39 Broy./Diag. 0.20E+00 12.2 0.77561761 -12070.9994983897
-1.62E+00
40 Broy./Diag. 0.20E+00 12.3 0.27565142 -12069.7007077377
1.30E+00
41 Broy./Diag. 0.20E+00 12.2 0.37718068 -12069.7530767847
-5.24E-02
42 Broy./Diag. 0.20E+00 12.4 0.68709458 -12069.4087953477
3.44E-01
43 Broy./Diag. 0.20E+00 12.3 0.69090408 -12069.5050895074
-9.63E-02
44 Broy./Diag. 0.20E+00 13.1 0.34318825 -12069.6293399946
-1.24E-01
45 Broy./Diag. 0.20E+00 12.2 0.59006667 -12069.2824410920
3.47E-01
46 Broy./Diag. 0.20E+00 12.4 0.61663497 -12069.1779666702
1.04E-01
47 Broy./Diag. 0.20E+00 12.6 0.68781003 -12069.8314905189
-6.54E-01
48 Broy./Diag. 0.20E+00 14.8 0.34002497 -12069.4389808667
3.93E-01
49 Broy./Diag. 0.20E+00 12.3 0.43380612 -12069.2342180512
2.05E-01
50 Broy./Diag. 0.20E+00 12.2 0.48974494 -12069.4600239474
-2.26E-01
51 Broy./Diag. 0.20E+00 12.2 0.52902480 -12069.5958945930
-1.36E-01
52 Broy./Diag. 0.20E+00 12.7 0.70310679 -12069.5621772392
3.37E-02
53 Broy./Diag. 0.20E+00 11.7 0.77326279 -12070.9493992326
-1.39E+00
54 Broy./Diag. 0.20E+00 12.5 0.55211605 -12069.4857481900
1.46E+00
55 Broy./Diag. 0.20E+00 12.2 0.71887815 -12069.3050131097
1.81E-01
56 Broy./Diag. 0.20E+00 21.8 0.78078759 -12070.8738934380
-1.57E+00
57 Broy./Diag. 0.20E+00 12.3 0.67029544 -12069.3275611236
1.55E+00
58 Broy./Diag. 0.20E+00 32.2 0.68173175 -12069.3315225156
-3.96E-03
59 Broy./Diag. 0.20E+00 13.1 0.57557628 -12069.5408402139
-2.09E-01
60 Broy./Diag. 0.20E+00 14.0 0.74206044 -12070.2233113272
-6.82E-01
61 Broy./Diag. 0.20E+00 12.9 0.77332972 -12070.6147998010
-3.91E-01
62 Broy./Diag. 0.20E+00 15.3 0.60099968 -12069.0659942277
1.55E+00
63 Broy./Diag. 0.20E+00 12.0 0.26534197 -12069.3271646553
-2.61E-01
64 Broy./Diag. 0.20E+00 39.0 0.38381639 -12069.3196972190
7.47E-03
65 Broy./Diag. 0.20E+00 18.0 0.26300017 -12069.5387984216
-2.19E-01
66 Broy./Diag. 0.20E+00 14.7 0.67682381 -12069.5582343327
-1.94E-02
67 Broy./Diag. 0.20E+00 12.3 0.72635656 -12069.5620901773
-3.86E-03
68 Broy./Diag. 0.20E+00 16.2 0.77880400 -12071.0048997946
-1.44E+00
69 Broy./Diag. 0.20E+00 12.4 0.67701896 -12069.0690017312
1.94E+00
70 Broy./Diag. 0.20E+00 34.2 0.69418475 -12069.4165512034
-3.48E-01
71 Broy./Diag. 0.20E+00 12.3 0.68193498 -12069.6086297294
-1.92E-01
72 Broy./Diag. 0.20E+00 12.5 0.42383830 -12069.4563307056
1.52E-01
73 Broy./Diag. 0.20E+00 13.9 0.39189096 -12069.5661020794
-1.10E-01
74 Broy./Diag. 0.20E+00 12.3 0.38183413 -12069.3261945934
2.40E-01
75 Broy./Diag. 0.20E+00 12.2 0.55184257 -12069.5290885066
-2.03E-01
76 Broy./Diag. 0.20E+00 14.7 0.56259588 -12069.1786477204
3.50E-01
77 Broy./Diag. 0.20E+00 12.3 0.42264954 -12069.4927775425
-3.14E-01
78 Broy./Diag. 0.20E+00 12.2 0.74392656 -12069.6745274518
-1.82E-01
79 Broy./Diag. 0.20E+00 14.0 0.78051258 -12071.0084051210
-1.33E+00
80 Broy./Diag. 0.20E+00 12.0 0.73690904 -12070.0706938456
9.38E-01
81 Broy./Diag. 0.20E+00 11.7 0.69624401 -12069.6341864935
4.37E-01
82 Broy./Diag. 0.20E+00 14.4 0.35544053 -12069.8330793807
-1.99E-01
83 Broy./Diag. 0.20E+00 12.4 0.38658794 -12069.5812834376
2.52E-01
84 Broy./Diag. 0.20E+00 12.5 0.53194157 -12069.3739457378
2.07E-01
85 Broy./Diag. 0.20E+00 12.0 0.55550700 -12069.3167826088
5.72E-02
86 Broy./Diag. 0.20E+00 13.0 0.52536544 -12069.4797691615
-1.63E-01
87 Broy./Diag. 0.20E+00 17.3 0.69464873 -12069.9776249894
-4.98E-01
88 Broy./Diag. 0.20E+00 12.0 0.66386280 -12069.9640794446
1.35E-02
89 Broy./Diag. 0.20E+00 12.1 0.68288197 -12069.5679812305
3.96E-01
90 Broy./Diag. 0.20E+00 12.3 0.71954305 -12069.6175154288
-4.95E-02
91 Broy./Diag. 0.20E+00 12.9 0.71678747 -12069.8101325965
-1.93E-01
92 Broy./Diag. 0.20E+00 12.1 0.60835761 -12069.6290091166
1.81E-01
93 Broy./Diag. 0.20E+00 12.5 0.52270230 -12069.5848741246
4.41E-02
94 Broy./Diag. 0.20E+00 17.7 0.42724157 -12070.0159615959
-4.31E-01
95 Broy./Diag. 0.20E+00 11.8 0.48905163 -12069.5231437070
4.93E-01
96 Broy./Diag. 0.20E+00 12.2 0.27994716 -12069.6287649712
-1.06E-01
97 Broy./Diag. 0.20E+00 12.5 0.21160848 -12069.9946266833
-3.66E-01
....
I attach the input.
Would you have any advice?
Thanks
Alberto
Il giorno giovedì 22 dicembre 2022 alle 15:54:18 UTC+1 alberto ha scritto:
> Hi Matthias
>
> Thank you so much for your help.
>
> Alberto
>
> Il giorno giovedì 22 dicembre 2022 alle 11:56:10 UTC+1 Matthias Krack ha
> scritto:
>
>> Hi Alberto
>>
>>
>>
>> These warnings appear only if you compile CP2K with the -D__CHECK_DIAG
>> flag which is part of CP2K’s sanity checks or if you set the input
>> parameter EPS_CHECK_DIAG
>> <https://manual.cp2k.org/trunk/CP2K_INPUT/GLOBAL.html#EPS_CHECK_DIAG> to
>> a value larger than zero using a CP2K binary compiled without that flag.
>> The default threshold value for a warning is 5.0E-14 and if the deviation
>> is 100 times larger, an error message is printed and the run is aborted.
>> You get a deviation of 6.0E-12 which is just above that limit for an abort.
>> I suggest to set a larger threshold value for EPS_CHECK_DIAG, because a
>> numerical deviation of about 1.0E-11 is still not serious. Alternatively,
>> you can compile CP2K without the -D__CHECK_DIAG flag to get rid of these
>> warnings completely by default, but with the option to activate that check
>> via the EPS_CHECK_DIAG keyword explicitly.
>>
>>
>>
>> HTH
>>
>>
>>
>> Matthias
>>
>>
>>
>> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of
>> alberto <albesan... at gmail.com>
>> *Date: *Wednesday, 21 December 2022 at 22:29
>> *To: *cp2k <cp... at googlegroups.com>
>> *Subject: *[CP2K:18240] PDOS calculation
>>
>> Hello cp2k users,
>> I tried running a density of states (PDOS) calculation.
>> It's my first attempt.
>> Opening the output file with emacs I read the following message:
>> "The eigenvectors returned by SYEVD are not orthonormal
>> Matrix element (374, 2305) = .000000000002181
>> The deviation from the expected value 0 is 2.181E-12"
>>
>> For the calculation I used an optimized geometry with PBE functional.
>>
>> I attach input and output.
>>
>> Does anyone have any advice for me?
>>
>> Thanks
>>
>>
>> Alberto
>>
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