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Published 20 hours ago • verified publisher icon deepmodeling

The combination of Two POTCAR meet an error

Open Gauyer opened this issue 2 years ago • 5 comments

Hi developer , when i processing into the fp stage , I meet an error showing below 1650868970(1)

then i check the catalogue of runing of fp

the fp.log shows below running on 52 total cores distrk: each k-point on 52 cores, 1 groups distr: one band on 26 cores, 2 groups using from now: INCAR
vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Dec 22 2021 14:51:05) complex

POSCAR found type information on POSCAR Pd Se POSCAR found : 2 types and 72 ions forrtl: severe (59): list-directed I/O syntax error, unit 10, file /home/ubuntu/PdSe2DPGEN/932a80322a887157e480f48cdcd30ac79ecd1fca/task.001.000009/POTCAR Image PC Routine Line Source
vasp_std 00000000015B4F68 Unknown Unknown Unknown vasp_std 00000000015EFE72 Unknown Unknown Unknown vasp_std 00000000015EE8D7 Unknown Unknown Unknown vasp_std 0000000000532B77 Unknown Unknown Unknown vasp_std 00000000013ED5FD Unknown Unknown Unknown vasp_std 000000000040BA22 Unknown Unknown Unknown libc-2.31.so 00001494AD5F40B3 __libc_start_main Unknown Unknown vasp_std 000000000040B92E Unknown Unknown Unknown forrtl: severe (59): list-directed I/O syntax error, unit 10, file /home/ubuntu/PdSe2DPGEN/932a80322a887157e480f48cdcd30ac79ecd1fca/task.001.000009/POTCAR Image PC Routine Line Source
vasp_std 00000000015B4F68 Unknown Unknown Unknown vasp_std 00000000015EFE72 Unknown Unknown Unknown vasp_std 00000000015EE8D7 Unknown Unknown Unknown vasp_std 0000000000532B77 Unknown Unknown Unknown vasp_std 00000000013ED5FD Unknown Unknown Unknown vasp_std 000000000040BA22 Unknown Unknown Unknown libc-2.31.so 0000149C7CC7F0B3 __libc_start_main Unknown Unknown vasp_std 000000000040B92E Unknown Unknown Unknown forrtl: severe (59): list-directed I/O syntax error, unit 10, file /home/ubuntu/PdSe2DPGEN/932a80322a887157e480f48cdcd30ac79ecd1fca/task.001.000009/POTCAR Image PC Routine Line Source
vasp_std 00000000015B4F68 Unknown Unknown Unknown vasp_std 00000000015EFE72 Unknown Unknown Unknown vasp_std 00000000015EE8D7 Unknown Unknown Unknown vasp_std 0000000000532B77 Unknown Unknown Unknown vasp_std 00000000013ED5FD Unknown Unknown Unknown vasp_std 000000000040BA22 Unknown Unknown Unknown libc-2.31.so 0000150E49A100B3 __libc_start_main Unknown Unknown vasp_std 000000000040B92E Unknown Unknown Unknown forrtl: severe (59): list-directed I/O syntax error, unit 10, file /home/ubuntu/PdSe2DPGEN/932a80322a887157e480f48cdcd30ac79ecd1fca/task.001.000009/POTCAR Image PC Routine Line Source
vasp_std 00000000015B4F68 Unknown Unknown Unknown vasp_std 00000000015EFE72 Unknown Unknown Unknown vasp_std 00000000015EE8D7 Unknown Unknown Unknown vasp_std 0000000000532B77 Unknown Unknown Unknown vasp_std 00000000013ED5FD Unknown Unknown Unknown vasp_std 000000000040BA22 Unknown Unknown Unknown libc-2.31.so 000014745928D0B3 __libc_start_main Unknown Unknown vasp_std 000000000040B92E Unknown Unknown Unknown forrtl: severe (59): list-directed I/O syntax error, unit 10, file /home/ubuntu/PdSe2DPGEN/932a80322a887157e480f48cdcd30ac79ecd1fca/task.001.000009/POTCAR Image PC Routine Line Source
vasp_std 00000000015B4F68 Unknown Unknown Unknown vasp_std 00000000015EFE72 Unknown Unknown Unknown vasp_std 00000000015EE8D7 Unknown Unknown Unknown vasp_std 0000000000532B77 Unknown Unknown Unknown vasp_std 00000000013ED5FD Unknown Unknown Unknown vasp_std 000000000040BA22 Unknown Unknown Unknown libc-2.31.so 000014816F1F60B3 __libc_start_main Unknown Unknown vasp_std 000000000040B92E Unknown Unknown Unknown forrtl: severe (59): list-directed I/O syntax error, unit 10, file /home/ubuntu/PdSe2DPGEN/932a80322a887157e480f48cdcd30ac79ecd1fca/task.001.000009/POTCAR Image PC Routine Line Source
vasp_std 00000000015B4F68 Unknown Unknown Unknown vasp_std 00000000015EFE72 Unknown Unknown Unknown vasp_std 00000000015EE8D7 Unknown Unknown Unknown vasp_std 0000000000532B77 Unknown Unknown Unknown vasp_std 00000000013ED5FD Unknown Unknown Unknown vasp_std 000000000040BA22 Unknown Unknown Unknown libc-2.31.so 0000152ECE2080B3 __libc_start_main Unknown Unknown vasp_std 000000000040B92E Unknown Unknown Unknown forrtl: severe (59): list-directed I/O syntax error, unit 10, file /home/ubuntu/PdSe2DPGEN/932a80322a887157e480f48cdcd30ac79ecd1fca/task.001.000009/POTCAR Image PC Routine Line Source
vasp_std 00000000015B4F68 Unknown Unknown Unknown vasp_std 00000000015EFE72 Unknown Unknown Unknown vasp_std 00000000015EE8D7 Unknown Unknown Unknown vasp_std 0000000000532B77 Unknown Unknown Unknown vasp_std 00000000013ED5FD Unknown Unknown Unknown vasp_std 000000000040BA22 Unknown Unknown Unknown libc-2.31.so 0000150E0F6580B3 __libc_start_main Unknown Unknown vasp_std 000000000040B92E Unknown Unknown Unknown forrtl: severe (59): list-directed I/O syntax error, unit 10, file /home/ubuntu/PdSe2DPGEN/932a80322a887157e480f48cdcd30ac79ecd1fca/task.001.000009/POTCAR Image PC Routine Line Source
vasp_std 00000000015B4F68 Unknown Unknown Unknown vasp_std 00000000015EFE72 Unknown Unknown Unknown vasp_std 00000000015EE8D7 Unknown Unknown Unknown vasp_std 0000000000532B77 Unknown Unknown Unknown vasp_std 00000000013ED5FD Unknown Unknown Unknown vasp_std 000000000040BA22 Unknown Unknown Unknown libc-2.31.so 000014EA3CA9F0B3 __libc_start_main Unknown Unknown vasp_std 000000000040B92E Unknown Unknown Unknown forrtl: severe (59): list-directed I/O syntax error, unit 10, file /home/ubuntu/PdSe2DPGEN/932a80322a887157e480f48cdcd30ac79ecd1fca/task.001.000009/POTCAR Image PC Routine Line Source
vasp_std 00000000015B4F68 Unknown Unknown Unknown vasp_std 00000000015EFE72 Unknown Unknown Unknown vasp_std 00000000015EE8D7 Unknown Unknown Unknown vasp_std 0000000000532B77 Unknown Unknown Unknown vasp_std 00000000013ED5FD Unknown Unknown Unknown vasp_std 000000000040BA22 Unknown Unknown Unknown libc-2.31.so 00001474187870B3 __libc_start_main Unknown Unknown vasp_std 000000000040B92E Unknown Unknown Unknown forrtl: severe (59): list-directed I/O syntax error, unit 10, file /home/ubuntu/PdSe2DPGEN/932a80322a887157e480f48cdcd30ac79ecd1fca/task.001.000009/POTCAR Image PC Routine Line Source
vasp_std 00000000015B4F68 Unknown Unknown Unknown vasp_std 00000000015EFE72 Unknown Unknown Unknown vasp_std 00000000015EE8D7 Unknown Unknown Unknown vasp_std 0000000000532B77 Unknown Unknown Unknown vasp_std 00000000013ED5FD Unknown Unknown Unknown vasp_std 000000000040BA22 Unknown Unknown Unknown libc-2.31.so 000015358A3E60B3 __libc_start_main Unknown Unknown vasp_std 000000000040B92E Unknown Unknown Unknown forrtl: severe (59): list-directed I/O syntax error, unit 10, file /home/ubuntu/PdSe2DPGEN/932a80322a887157e480f48cdcd30ac79ecd1fca/task.001.000009/POTCAR Image PC Routine Line Source
vasp_std 00000000015B4F68 Unknown Unknown Unknown vasp_std 00000000015EFE72 Unknown Unknown Unknown vasp_std 00000000015EE8D7 Unknown Unknown Unknown vasp_std 0000000000532B77 Unknown Unknown Unknown vasp_std 00000000013ED5FD Unknown Unknown Unknown vasp_std 000000000040BA22 Unknown Unknown Unknown libc-2.31.so 0000148D80A210B3 __libc_start_main Unknown Unknown vasp_std 000000000040B92E Unknown Unknown Unknown forrtl: severe (59): list-directed I/O syntax error, unit 10, file /home/ubuntu/PdSe2DPGEN/932a80322a887157e480f48cdcd30ac79ecd1fca/task.001.000009/POTCAR Image PC Routine Line Source
vasp_std 00000000015B4F68 Unknown Unknown Unknown vasp_std 00000000015EFE72 Unknown Unknown Unknown vasp_std 00000000015EE8D7 Unknown Unknown Unknown vasp_std 0000000000532B77 Unknown Unknown Unknown vasp_std 00000000013ED5FD Unknown Unknown Unknown vasp_std 000000000040BA22 Unknown Unknown Unknown libc-2.31.so 00001500DC1810B3 __libc_start_main Unknown Unknown vasp_std 000000000040B92E Unknown Unknown Unknown forrtl: severe (59): list-directed I/O syntax error, unit 10, file /home/ubuntu/PdSe2DPGEN/932a80322a887157e480f48cdcd30ac79ecd1fca/task.001.000009/POTCAR Image PC Routine Line Source
vasp_std 00000000015B4F68 Unknown Unknown Unknown vasp_std 00000000015EFE72 Unknown Unknown Unknown vasp_std 00000000015EE8D7 Unknown Unknown Unknown vasp_std 0000000000532B77 Unknown Unknown Unknown vasp_std 00000000013ED5FD Unknown Unknown Unknown vasp_std 000000000040BA22 Unknown Unknown Unknown libc-2.31.so 00001488E8A2F0B3 __libc_start_main Unknown Unknown vasp_std 000000000040B92E Unknown Unknown Unknown forrtl: severe (59): list-directed I/O syntax error, unit 10, file /home/ubuntu/PdSe2DPGEN/932a80322a887157e480f48cdcd30ac79ecd1fca/task.001.000009/POTCAR Image PC Routine Line Source
vasp_std 00000000015B4F68 Unknown Unknown Unknown vasp_std 00000000015EFE72 Unknown Unknown Unknown vasp_std 00000000015EE8D7 Unknown Unknown Unknown vasp_std 0000000000532B77 Unknown Unknown Unknown vasp_std 00000000013ED5FD Unknown Unknown Unknown vasp_std 000000000040BA22 Unknown Unknown Unknown libc-2.31.so 000014ECA4DAC0B3 __libc_start_main Unknown Unknown vasp_std 000000000040B92E Unknown Unknown Unknown forrtl: severe (59): list-directed I/O syntax error, unit 10, file /home/ubuntu/PdSe2DPGEN/932a80322a887157e480f48cdcd30ac79ecd1fca/task.001.000009/POTCAR Image PC Routine Line Source
vasp_std 00000000015B4F68 Unknown Unknown Unknown vasp_std 00000000015EFE72 Unknown Unknown Unknown vasp_std 00000000015EE8D7 Unknown Unknown Unknown vasp_std 0000000000532B77 Unknown Unknown Unknown vasp_std 00000000013ED5FD Unknown Unknown Unknown vasp_std 000000000040BA22 Unknown Unknown Unknown libc-2.31.so 000014FDD13E30B3 __libc_start_main Unknown Unknown vasp_std 000000000040B92E Unknown Unknown Unknown forrtl: severe (59): list-directed I/O syntax error, unit 10, file /home/ubuntu/PdSe2DPGEN/932a80322a887157e480f48cdcd30ac79ecd1fca/task.001.000009/POTCAR Image PC Routine Line Source
vasp_std 00000000015B4F68 Unknown Unknown Unknown vasp_std 00000000015EFE72 Unknown Unknown Unknown vasp_std 00000000015EE8D7 Unknown Unknown Unknown vasp_std 0000000000532B77 Unknown Unknown Unknown vasp_std 00000000013ED5FD Unknown Unknown Unknown vasp_std 000000000040BA22 Unknown Unknown Unknown libc-2.31.so 000014CFD98740B3 __libc_start_main Unknown Unknown vasp_std 000000000040B92E Unknown Unknown Unknown forrtl: severe (59): list-directed I/O syntax error, unit 10, file /home/ubuntu/PdSe2DPGEN/932a80322a887157e480f48cdcd30ac79ecd1fca/task.001.000009/POTCAR Image PC Routine Line Source
vasp_std 00000000015B4F68 Unknown Unknown Unknown vasp_std 00000000015EFE72 Unknown Unknown Unknown vasp_std 00000000015EE8D7 Unknown Unknown Unknown vasp_std 0000000000532B77 Unknown Unknown Unknown vasp_std 00000000013ED5FD Unknown Unknown Unknown vasp_std 000000000040BA22 Unknown Unknown Unknown libc-2.31.so 0000150F47D540B3 __libc_start_main Unknown Unknown vasp_std 000000000040B92E Unknown Unknown Unknown forrtl: severe (59): list-directed I/O syntax error, unit 10, file /home/ubuntu/PdSe2DPGEN/932a80322a887157e480f48cdcd30ac79ecd1fca/task.001.000009/POTCAR Image PC Routine Line Source
vasp_std 00000000015B4F68 Unknown Unknown Unknown vasp_std 00000000015EFE72 Unknown Unknown Unknown vasp_std 00000000015EE8D7 Unknown Unknown Unknown vasp_std 0000000000532B77 Unknown Unknown Unknown vasp_std 00000000013ED5FD Unknown Unknown Unknown vasp_std 000000000040BA22 Unknown Unknown Unknown libc-2.31.so 0000145B7E8630B3 __libc_start_main Unknown Unknown vasp_std 000000000040B92E Unknown Unknown Unknown forrtl: severe (59): list-directed I/O syntax error, unit 10, file /home/ubuntu/PdSe2DPGEN/932a80322a887157e480f48cdcd30ac79ecd1fca/task.001.000009/POTCAR

it seems that the dpgen combine two potcar file in a wrong way part of the combined potcar shows below

0.117833995195E+01 0.112549878728E+01 0.105776389819E+01 0.974970085213E+00 0.877159007428E+00 0.764615842314E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 End of Dataset PAW_PBE Se 06Sep2000
6.00000000000000
parameters from PSCTR are: VRHFIN =Se: s2p4 LEXCH = PE EATOM = 257.1286 eV, 18.8984 Ry

there should be another line between first and second potcar file, but the above is not consistent with the cat potcar1 potcar2 > potcar

Gauyer avatar Apr 25 '22 06:04 Gauyer

Can you provide your two POTCARs, INCAR, and a POSCAR ?

AnguseZhang avatar Apr 25 '22 08:04 AnguseZhang

Thanks for your reply , i can't upload the origin incar potcar and poscar so i make them into txt file The potcar Pd_POTCAR.txt Se_POTCAR.txt INCAR: INCAR.txt POSCAR:

POSCAR1.txt POSCAR3.txt

POSCAR2.txt

Gauyer avatar Apr 25 '22 08:04 Gauyer

@AnguseZhang Is there any solution , looking for your help~~

Gauyer avatar Apr 25 '22 12:04 Gauyer

I have combined the two POTCARs via the following command cat Pd_POTCAR.txt Se_POTCAR.txt > POTCAR and executed the vasp_std command. However, threre is no error reported. files.zip You can use the combined POTCAR if it still reports an error.

LiangWenshuo1118 avatar Apr 28 '22 06:04 LiangWenshuo1118

Hi, I have performed the init_bulk task with the POTCAR files you provided and the generated POTCAR works normally. Is this problem being solved?

LiangWenshuo1118 avatar May 11 '22 05:05 LiangWenshuo1118