[Wien] Error in Parallel HF

Wed Aug 2 13:13:18 CEST 2017

Dear Prof Tran,
Thank you very much for your email,
1-Yes i executed init_hf_lapw, i change alpha to 0.2, i have 12 NB occ, so
i add 15 for NB, i used F for unscreening cause i am using B3PW91 or B3LYP.
2- i increase the EMAX from 1.5 to 6 in case.in0
3- i change the case.in0 (XC_B3PW91 or XC_B3LYP) and case.in0_grr (EX_SLDA
VX_SLDA). in both case i have this error in appear in my screen
  hf -model -p (11:53:20) running HF in parallel mode
 ** HF crached!
0.076u 0.032s 0:05.14 4.6%   0+0k 32+1064io 0pf+0w
error:       command     /appli/wien2k_serial/hfpara hf.def failed

>    stop error

PS: I dont have this problem when i did the same for PBE,
1-Yes i executed init_hf_lapw
2- change put the band number (15) in case.inhf
3-increase the emax
4-run_kgenhf_lapw
5-run_lapw -hf [-redklist] -NI -i 120 -ec 0.0001 -cc 0.001 -p
thats work but bang gap aroud  2.4 eV

Thank you very much
Best

*Cordialement,*

*Rabih AL RAHAL AL ORABI , PhD*

* R&I Scientist*

*Design and Development of Functional  Materials Department *

*Research & Innovation Center of Paris, Modeling Energy Conversion
Materials*

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*email : rabih.orabi at solvay.com <rabih.orabi at solvay.com>*

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2017-08-02 11:23 GMT+02:00 <tran at theochem.tuwien.ac.at>:

> It's difficult to help you without more information.
> Did you execute init_hf_lapw?
> Did you increase EMAX in case.in1 to a larger value?
> What is error message on your screen when the calculation stops?
>
> FT
>
> On Wednesday 2017-08-02 11:14, AL RAHAL AL ORABI, Rabih wrote:
>
> Date: Wed, 2 Aug 2017 11:14:04
>> From: "AL RAHAL AL ORABI, Rabih" <rabih.orabi at solvay.com>
>> Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.
>> at>
>> To: wien at zeus.theochem.tuwien.ac.at
>> Subject: [Wien] Error in Parallel HF
>>
>> Dear Prof Blaha and Wien2k Users, I am trying to do a fuul Hybrid
>> calculation for CeO2 (cause i did not find an accurate band gap with mBJ
>> functional). When i
>> did my calculation follow the user guide for B3LYP or B3PW91 option. I
>> always got this error when start hf -model -p  (** Error in Parallel HF **
>> testerror:
>> Error in Parallel HF)
>> I dont understant how it can be a problem in parallel mode since the
>> Lapw0 -grr -p , lapw1 -p and lapw2 -p where done in parallel mode.
>>
>> Can someone explain to me what is the problem here ?
>>
>> Thank you very much
>> Best
>> Rabih
>> Cordialement,
>>
>> Rabih AL RAHAL AL ORABI , PhD
>>
>>  R&I Scientist
>>
>> Design and Development of Functional  Materials Department
>>
>> Research & Innovation Center of Paris, Modeling Energy Conversion
>> Materials
>>
>> AXEL'ONE Collaborative Platform - Innovative Materials
>>
>> 87 rue des freres Perret – BP62
>>
>> 69192 Saint FONS Cedex
>>
>> Tel.: + 33 (0)4 28 27 10 80
>>
>> Cell.: + 33 (0)6 10 72 05 51
>>
>> email : rabih.orabi at solvay.com
>>
>> SOLVAY
>>
>> www.solvay.com
>>
>>
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