[Wien] Re if : Expression Syntax. New installation in supercomputer. Need help.
Peter Blaha
peter.blaha at tuwien.ac.at
Tue Jun 11 13:30:44 CEST 2024
Seems the problem is in lapw2.
You can see the NaN in clmval (interesting regular pattern of NaNs ?
never seen before), but also in the scf files
CHARGES OF NEW CHARGE DENSITY
:NTO : INTERSTITIAL CHARGE = 2.378004
:NPC : INTERSTITIAL CHARGE = 7.306670
:NTO001: CHARGE SPHERE 1 = NaN
:NTO002: CHARGE SPHERE 2 = NaN
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 28.00000 NaN
and
:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = NaN (RMT=
2.0000 )
:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G
:QTL001: 2.0618 5.9141 0.8627 0.0205 0.0000 0.0000 0.0000 0.5450 0.3177
0.0000 0.0000 0.0000
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low
E-f-low
:EPL001: 1.9955 -3.1733 5.7461 -1.4841 0.0660 -0.0546 0.0032
-0.0845
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi
E-f-hi
:EPH001: 0.0663 0.4050 0.1680 0.5027 0.7967 0.5209 0.0173
0.5616
Interestingly, :QTL looks ok.
This means the Alm, Blm, .. are ok, but your radial wave functions
(atpar ?) are not.
---------------
I suggest you try another example in a new directory (maybe a case,
which worked somewhere else.
Am 11.06.2024 um 12:46 schrieb Pranjal Nandi:
> Dear Peter,
>
> Hello.
>
> Yes, I do see NaN in clmval
>
> in the clmsum I do see a lot of lines like " CLM(R) FOR L 4 M= 4
>
> 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
> 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00"
>
> Does it indicate installation issue?If not, could you please tell the issue? It has been compiled using ifort.
>
> Here are the files :
>
> Clmsum
>
> https://ubarcelona-my.sharepoint.com/:u:/g/personal/pnandi_ub_edu/EaQibL3Dxi1Dl48Yhdrp3tcBFACeG4FLZV5o8zZK-kMhAw?e=TrqziQ
>
> clmval
>
> https://ubarcelona-my.sharepoint.com/:u:/g/personal/pnandi_ub_edu/EUqIjDxthkRGpYY9a2q0ry4BFwsDmYvrGw_P7FoC9Ap4yg?e=7HRqBY
>
>
> With warm regards,
> Pranjal
>
> -----Original Message-----
> From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> On Behalf Of Peter Blaha
> Sent: Tuesday, June 11, 2024 12:36 PM
> To: wien at zeus.theochem.tuwien.ac.at
> Subject: Re: [Wien] Re if : Expression Syntax. New installation in supercomputer. Need help.
>
> Check case.clmsum, case.clmval, case scf for any problematic number
> (NaNs, of zeros .....)
>
> Check case.scfm and case.outputm
>
> Am 11.06.2024 um 11:44 schrieb Pranjal Nandi:
>> Hi,
>>
>> Cat *error tells Error in Mixer
>>
>> Dayfile is as following.
>>
>> Calculating TiC in /home/fs71973/pranjal222/WIEN2k/TiC
>>
>> on l52.vsc.xcat with PID 3590388
>>
>> using WIEN2k_23.2 (Release 9/3/2022) in
>> /gpfs/data/fs71973/pranjal222/src/wien2k
>>
>> start (Tue Jun 11 11:32:33 CEST 2024) with lapw0 (40/99 to
>> go)
>>
>> cycle 1 (Tue Jun 11 11:32:33 CEST 2024) (40/99 to go)
>>
>>> lapw0 (11:32:33) 2.191u 0.050s 0:00.61 367.2% 0+0k 0+0io
>>> 0pf+0w
>>
>>> lapw1 (11:32:34) 7.745u 0.384s 0:02.10 386.6% 0+0k
>>> 0+0io 0pf+0w
>>
>>> lapw2 (11:32:37) 2.107u 0.234s 0:00.66 353.0% 0+0k
>>> 0+0io 0pf+0w
>>
>>> lcore (11:32:38) 0.013u 0.022s 0:00.04 75.0% 0+0k 0+0io
>>> 0pf+0w
>>
>>> mixer (11:32:38)
>>
>> Intel MKL ERROR: Parameter 3 was incorrect on entry to DGEBAL.
>>
>> 0.173u 0.033s 0:00.08 250.0% 0+0k 0+0io 0pf+0w
>>
>> error: command /gpfs/data/fs71973/pranjal222/src/wien2k/mixer
>> mixer.def failed
>>
>>> stop error
>>
>> Regards,
>>
>> Pranjal
>>
>>
>> *Subject:* Re: [Wien] Re if : Expression Syntax. New installation in
>> supercomputer. Need help.
>>
>> If Check-mixer has no content then something went very wrong -- it did
>> not run a single cycle. Do cat *.error, at least one of the prior
>> codes failed. Also look at *day file. You have to find the error code
>> before we can say if it is an installation or user error
>>
>> ---
>
>
>
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>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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