Search found 26 matches

by wanghong
11 Jul 2020, 04:14
Forum: Running Dalton
Topic: MEMGET ERROR
Replies: 17
Views: 5500

Re: MEMGET ERROR

I am deeply grateful for your assistance. I have solved the difficulty.It is not clear if the.bashrc file affected the permissions or if there were other issues.When I abandoned the run.sh file, I attached the working memory Settings when I submitted the calculation command, so that it could be reco...
by wanghong
05 Jul 2020, 13:24
Forum: Running Dalton
Topic: MEMGET ERROR
Replies: 17
Views: 5500

Re: MEMGET ERROR

I seem to have found out why I don't have enough working memory. The last line in the script file is not recognized, which results in insufficient working memory. Is there a problem with my script file, professor?
by wanghong
05 Jul 2020, 04:28
Forum: Running Dalton
Topic: MEMGET ERROR
Replies: 17
Views: 5500

Re: MEMGET ERROR

Professor:
Thank you very much for your reply.
When I changed the contents of run.sh. No matter how I set -mb, -nb, the actual work memory size is displayed in the output file: 64000000 = 488.28 megabytes.
What's wrong with my settings? Looking forward to your reply.
by wanghong
04 Jul 2020, 10:16
Forum: Running Dalton
Topic: MEMGET ERROR
Replies: 17
Views: 5500

Re: MEMGET ERROR

Hello, engineer: I use a 56 core, 250GB server, The contents of run.sh are as follows. However, when I calculate 30 states, there will always be insufficient memory. Why? How can I solve this problem?Please help me. Now parameter in rspprp. H file (maxlbl = 100000), parameter in infohso. H file (mxp...
by wanghong
03 Jan 2020, 03:03
Forum: Running Dalton
Topic: Conversion of PBEPBE and pbex
Replies: 6
Views: 3116

Re: Conversion of PBEPBE and pbex

OK, I got it.
Thank you for your reply,
by wanghong
31 Dec 2019, 08:26
Forum: Running Dalton
Topic: Conversion of PBEPBE and pbex
Replies: 6
Views: 3116

Re: Conversion of PBEPBE and pbex

Is there no way to use this functional PBE by mediating the parameters in the input file?
by wanghong
30 Dec 2019, 15:33
Forum: Running Dalton
Topic: Conversion of PBEPBE and pbex
Replies: 6
Views: 3116

Re: Conversion of PBEPBE and pbex

@ MPI MASTER, node no.: 0 @ Reason: functional not fully implemented/tested for QR Total CPU time used in DALTON: 10 minutes 33 seconds Total wall time used in DALTON: 10 minutes 34 seconds QTRACE dump of internal trace stack ======================== level module ======================== 3 RSPDRV 2...
by wanghong
30 Dec 2019, 10:42
Forum: Running Dalton
Topic: Conversion of PBEPBE and pbex
Replies: 6
Views: 3116

Conversion of PBEPBE and pbex

Hello: I recently used the method of PBEx to calculate phosphorescence with Dalton. I used the method of pbepbe when I used Gaussin optimization, but I couldn't use pbepbe when Dalton calculated phosphorescence, so I chose pbex. I wonder what's the difference between pbepbe and pbex? and What keywor...
by wanghong
18 Nov 2019, 03:17
Forum: Running Dalton
Topic: No output file
Replies: 12
Views: 4702

Re: No output file

OK, I see. Thank you very much.
by wanghong
14 Nov 2019, 13:56
Forum: Running Dalton
Topic: No output file
Replies: 12
Views: 4702

Re: No output file

I'm sorry to tell you that when I changed this data in rspprp.h file to PARAMETER ( MAXLBL = 30000 ), there are still only 55 states in the output file.Maybe what you said to change MXLRQR in include/indqr.h file is right, but I don't know how to change it? I would really appreciate it if you could ...
by wanghong
14 Nov 2019, 12:46
Forum: Running Dalton
Topic: No output file
Replies: 12
Views: 4702

Re: No output file

So how can I changing MXLRQP in include/indqr.h file?
by wanghong
14 Nov 2019, 03:45
Forum: Running Dalton
Topic: No output file
Replies: 12
Views: 4702

Re: No output file

Hello, Sir, I want to ask how many states SOC can calculate at most. I changed the data in rspprp.h file to PARAMETER ( MAXLBL = 20000 ), and only 55 states can be calculated. Do I want to calculate 100 States? I would appreciate it if you could help me.
Looking forward to your reply.
by wanghong
05 Nov 2019, 14:04
Forum: Running Dalton
Topic: Phosphorescence Calculation with pbe functional
Replies: 6
Views: 2403

Re: Phosphorescence Calculation with pbe functional

OK, I got it.Thank you very much.
by wanghong
05 Nov 2019, 13:52
Forum: Running Dalton
Topic: Phosphorescence Calculation with pbe functional
Replies: 6
Views: 2403

Re: Phosphorescence Calculation with pbe functional

That is to say, if I want to calculate the phosphorescence, I can't use the function PBE, right?
by wanghong
05 Nov 2019, 13:05
Forum: Running Dalton
Topic: Phosphorescence Calculation with pbe functional
Replies: 6
Views: 2403

Re: Phosphorescence Calculation with pbe functional

Sorry, sir. Because I just contacted Dalton, I read the post you said above, but I didn't quite understand it.What is 2 in "1 is LR, 2 is QR, 3 is cr."? How should I write in the input file?
by wanghong
05 Nov 2019, 11:52
Forum: Running Dalton
Topic: Phosphorescence Calculation with pbe functional
Replies: 6
Views: 2403

Phosphorescence Calculation with pbe functional

Hi everyone, I encounter problems while calculate Phosphorescence emission using PBE functional, the .dal and part of .mol and of .out files are attached below. Could anyone help me fix it? I'm using the 2018 version of Dalton, by the way. @ MPI MASTER, node no.: 0 @ Reason: functional not fully imp...
by wanghong
11 Sep 2019, 08:38
Forum: Running Dalton
Topic: No output file
Replies: 12
Views: 4702

Re: No output file

Hello,professor: I have a problem that I want to ask you.When I set ROOTS 20 in the input file, I will calculate that the file will be abnormal interruption, and there are the following prompts in the output file. Can you help me? Looking forward to your reply. WARNING: all PP,LR,C6 input ignored be...
by wanghong
12 Jun 2019, 02:58
Forum: Running Dalton
Topic: QC-SCF not implemented/tested for DFT
Replies: 1
Views: 1859

QC-SCF not implemented/tested for DFT

Dear Dalton Community: When I do SOC calculation, the output file always fails to output normally.And there are always five warnings.(1) for example: WARNING!!!DIIS aborted because Max DIIS iterations!"I have added the.max DIIS command in the input file, but the error still appears.(2) "QC-SCF was n...
by wanghong
06 Jun 2019, 09:54
Forum: Running Dalton
Topic: The ROOTS Settings do not match the output
Replies: 2
Views: 1950

Re: The ROOTS Settings do not match the output

Thank you so much.
This problem has been bothering me for a long time. I really appreciate your help.
by wanghong
06 Jun 2019, 02:50
Forum: Running Dalton
Topic: The ROOTS Settings do not match the output
Replies: 2
Views: 1950

The ROOTS Settings do not match the output

Dear all: No matter for DALTON of 2015 or DALTON of 2018, when the input ROOTS are larger than 10, the output file always has only 10 states. May I ask what is the setting except the problem?I would appreciate it if you could help me.Looking forward to your reply. :D Attached are my input files and ...
by wanghong
06 Jun 2019, 02:33
Forum: Running Dalton
Topic: No output file
Replies: 12
Views: 4702

Re: No output file

Thank you for your reply
by wanghong
05 Jun 2019, 09:58
Forum: Running Dalton
Topic: No output file
Replies: 12
Views: 4702

No output file

Dear all: When I ran the 2018 version of Dalton, the system was automatically interrupted without a clear error message.I don't know what to do, so I would like to ask all teachers to help me check the problem.I would appreciate it if you could give me some advice. Attached are my input files and ou...
by wanghong
04 Jun 2019, 07:34
Forum: Running Dalton
Topic: MEMGET ERROR
Replies: 17
Views: 5500

Re: MEMGET ERROR

No, not yet. I guess it's the network.I'm trying to figure out how to solve this problem.
Thank you very much for your reply.
by wanghong
03 Jun 2019, 09:22
Forum: Running Dalton
Topic: MEMGET ERROR
Replies: 17
Views: 5500

Re: MEMGET ERROR

Thank you very much for your reply.I encountered the following problem when updating Dalton, and I don't know how to solve it. Could you give me some advice? [root@jiewei6 ~]# cmake --version cmake version 3.14.4 CMake suite maintained and supported by Kitware (kitware.com/cmake). [root@jiewei6 ~] #...
by wanghong
31 May 2019, 10:46
Forum: Running Dalton
Topic: MEMGET ERROR
Replies: 17
Views: 5500

Re: MEMGET ERROR

Thank you very much for your reply.In addition to downloading the new version of Dalton, do you know how to solve my current problem?
I also noticed that no matter how much computing memory I set, the system only runs around 480MB. Is this the system setting?What do I need to do?