Dear Dr. Fortmann,
Thank you for your reply. There is another question. For example, there is
an input file "Gd.rel-pbe-spdn-rrkjus_psl.1.0.0.in" in pslibrary.1.0.0.tar.gz.
The keyword "rmatch_augfun_nc=.ture." is not recognized by atomic-4.2.1. I
change "rmatch_augfun_nc=.ture." to "rmatch_augfun=1.3". The .UPF files
generated by atomic-5.0.2 based on the above two keywords are exactly the same.
After the test, I add "upf_v1_format=.ture." and generate the .UPF file by
atomic-4.2.1.
When I use virtual.x in upftools of espresso-4.2.1 to mix the generated
pseudopotentials, there is a error message:
IOS= 0 1 4
Reading pseudopotential file in UPF format...
ikk2 954 954 954 954 954 954
959 959 959 959 0 0
0 0 0 0
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine read_pseudo_nl (1):
inconsistent angular momentum for Q_ij
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
The .in file is shown below. I do not know why the generated .UPF is wrong. Is
there anything wrong in my .in file? Thanks for your time.
Regards,
Chang Chen
.in file:
&input
title='Gd',
zed=64.0,
rel=2,
config='[Xe] 4f7.0 5d1.0 6s1.5 6p0.5',
iswitch=3,
dft='PBE'
/
&inputp
lpaw=.false.,
pseudotype=3,
file_pseudopw='Gd.rel-pbe-spdn-rrkjus_psl.1.0.0.UPF',
author='ADC',
lloc=-1,
rcloc=2.0,
which_augfun='PSQ',
rmatch_augfun=1.3,
upf_v1_format=.ture.,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.1,
tm=.true.
/
6
5S 1 0 2.00 0.00 1.30 1.70 0.0
6S 2 0 1.50 0.00 1.30 1.70 0.0
5P 2 1 6.00 0.00 1.30 1.80 0.0
6P 3 1 0.50 0.00 1.30 1.80 0.0
5D 3 2 1.00 0.00 1.30 2.00 0.0
5D 3 2 0.00 2.00 1.30 2.00 0.0
At 2015-01-22 21:31:58, "Carsten Fortmann" <[email protected]>
wrote:
>you can use
>upf_v1_format=.true.
>in an input for for atomic
>
>here's a link to the documentation of all input variables :
>
>ftp://ftp.ictp.it/shared/qetutorial/espresso-4.2.1/Doc/INPUT_LD1.html
>
>good luck.
>
>
>On 01/22/2015 02:25 PM, Chang Chen wrote:
>> Dear Doctors,
>> I want to calculate some doping effect based on virtual crystal
>> approximation. The program virtual.x in espresso-5.0.2/upftools can mix two
>> pseudopotentials. However, it seems that virtual.x can only read old-style
>> UPF files. When I use files with <UPF version="2.0.1">, there is always a
>> error message "Error in routine scan_begin (1): No HEADER
>> block". I find pseudopotentials generated by atomic-5.0.2.tar.gz and
>> pslibrary.1.0.0.tar.gz are always with a head line <UPF version="2.0.1">.
>> Can I generate old-style UPF files by "atomic" program or can I convert
>> new type of UPF to the old version?
>> Thanks!
>> Regards,
>> Chang Chen
>>
>>
>>
>> _______________________________________________
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>>
>
>--
>Carsten Fortmann
>Scientific Software Developer
>QuantumWise A/S
>Lersø Parkalle
>2100 Copenhagen
>Denmark
>
>Phone: +45 699 01 888
>Fax: +45 698 02 801
>skype: carsten.fortmann
>
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