Running Cluster prediction with VASP

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Kushan chathuranga Wijewardena

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Aug 25, 2015, 9:51:59 AM8/25/15
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Hi,

I am using VASP with calypso for cluster prediction and noticed the CALYPSO program generates all the other files but INCAR from INCAR_1. I get the error message

 Error reading item 'VCAIMAGES' from file INCAR. 

because there is no INCAR file generated.

can anyone help me with this, please.

Thank You!

健 吕

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Aug 25, 2015, 10:00:32 AM8/25/15
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CALYPSO will automatically copy INCAR_* files as INCAR, which version of CALYPSO do you use?

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Kushan chathuranga Wijewardena

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Aug 25, 2015, 10:16:38 AM8/25/15
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I am using CALYPSO 4.0

健 吕

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Aug 25, 2015, 10:33:45 AM8/25/15
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I recommend you testing example12 in CALYPSO, which is a structure prediction of Ti4 cluster using VASP.

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Kushan chathuranga Wijewardena

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Aug 25, 2015, 6:44:41 PM8/25/15
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I Tested the example12 and I get the same error message. 

健 吕

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Aug 25, 2015, 8:58:14 PM8/25/15
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Please send all your input and output files to me, let me check where is the problem.

I am preparing a example for structure prediction with given initial structures for you. 

Kushan chathuranga Wijewardena

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Aug 25, 2015, 9:12:07 PM8/25/15
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Please find the attached working directory zip.

Thank You!

Kushan
Ti4vasp.zip

健 吕

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Aug 25, 2015, 10:03:03 PM8/25/15
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Dear Kushan,

Please find the attached example for structure prediction with given initial structures.

In the input.dat, you should set Seed = T and NSeed = number of initial structures. 

The information of initial structures should be given in seed_*.dat files with format similar to VASP POSCAR (lattice matrix, number of atoms and fractional coordinates). 

The bug of missing INCAR file is also fixed in this latest calypso.x.

Best Regards,

Jian Lv

seed.tar.gz

Kushan chathuranga Wijewardena

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Aug 25, 2015, 10:08:39 PM8/25/15
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I will check it and let you know. 
Thank you very much!

Kushan

Kushan chathuranga Wijewardena

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Aug 27, 2015, 1:27:13 AM8/27/15
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Dear Jian Lv,
Thank you very much for the modification to add the initial structure. it is working. The problem I had with running VASP is still there. There is no INCAR file. If I change the INCAR_1 to INCAR then it works but I am not sure if that is ok or not. I used the executable you sent and still have that problem. I am using the VASP program installed in a cluster via module load command.

On Tuesday, August 25, 2015 at 10:03:03 PM UTC-4, lvjian wrote:

健 吕

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Aug 27, 2015, 2:07:09 AM8/27/15
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Dear Kushan,

Try to set NumberOfLocaloptimization = 2  and provide INCAR_1 and INCAR_2 files. There may be some problems for NumberOfLocaloptimization = 1.

Best,

JIan Lv

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Kushan chathuranga Wijewardena

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Sep 11, 2015, 10:53:24 PM9/11/15
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Dear Jian Lv,

When we run a cluster prediction with given structure. The initial structures we provide not optimized by VASP. Thre is NUL value for the energy. Can you please help me out with that.

Regards !

Kushan

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<Ti4vasp.zip>

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