[Wien] Question about large RKmax

2017-09-13 Thread Kyohn Ahn 
Dear WIEN2k users,

I have a problem about large RKmax.

Please see the below png file:
http://blogattach.naver.com/32a72e9d8cd5d60a25c0a493ab4a384febbe47a512/20170914_54_blogfile/butz1004_1505360157025_cOW3qT_png/rkm.png?type=attachment

There are some parts of bandstructure of my system
with various RKmax values.

In my case only a large RKmax (11~12) shows good results.
It there anyone who had similar experiences?

# Details:
# The smallest Rmt = 2.5 (atomic distances are pretty long) /
# Heavy elements from Os to Bi line /
# The total E converges as RKmax increase /

My biggest concern, really, is that
whether the results are in the "numerical linear dependency" problem
or not. Is there any other method to check the issue?

Thank you for reading this email.
Any response in this regard will be very helpful for me.

With best regards

- Kyohn
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[Wien] 2 problems with w2web

2017-09-13 Thread pieper 
I encountered two minor problems with w2web of Wien2k 17.1 (I am no good 
around perl so my analysis is probably poor or simply wrong):


1) The default call of the save_lapw script from the 'Utils' menue lists 
(and saves) only
"qtl*, elnes, innes, inq, inb, broadspec, klist and kgen files saved 
under ./Co-hcp-test".


This probably is the second last of the alternative options one can 
check in w2web's 'save_lapw' menue. I  was unable to call the default 
behaviour since there is no box to check for this.


I guess this is w2web working on a wrong default, the save_lapw command 
from terminal works as advertised.


I noticed this only when I updated my Linux (now OpenSuSe Leap 42.2) and 
simultaneously Wien2k (now Wien2k 17.1). So the problem might be 
connected with my new perl version (perl 5, version 18, subversion 2 
(v5.18.2)).




2) The plot feature of w2web's scf analysis script crashes when 
structural relaxation is active and HFFnnn's are selected for the plot.


Probable reason (I ran into this when writing a python script for 
analysis)): It appears that in scf cycles with structural relaxation 
active the HFFnnn labels are printed (perhaps HFF's are only 
calculated?) to case.scf only during the finalizing iterations. This 
makes the number of iterations larger than the number of HFFnnn values. 
Maybe the module filling in the plot arrays is confused by this.


Best regards,

Martin Pieper



--
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564

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[Wien] Relativistic decomposition bug - partially fixed?

2017-09-13 Thread mazin 
Earlier this year it was discussed on this list that relativistic 
qtl-decomposition does not work as designed: 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15958.html. 
In particular, with more than one relativistic atom only the first one 
was decomposed properly.


I've probably run into the same bug, but, seemingly, in a different 
disguise.
I am doing a MoSe2-WSe2 bilayer (the struct file attached). I need to 
find out the characters at the lowest unoccupied states at the K point 
(n,n,3n in the klist). Using qsplit = -1 or 0, I get a qtl file with 
reasonable numbers for the total Mo character: 0.72912 and 0.72158, 
respectively (the rest residing in the interstitial), and the 
j-decomposition also makes sense. However, if I use qsplit=-2,1,2 or 4 I 
am getting the same result for the lowest band (correctly), and 99% in 
the interstitial for the next band. Any suggestions?


Thanks!

P.S. The same behavior whether I run lapw2 -qtl or run qtl.
Title  
H   LATTICE,NONEQUIV.ATOMS:  6 156 P3m1
 RELA  
  6.202650  6.202650 37.807200 90.00 90.00120.00   
ATOM  -1: X=0. Y=0. Z=0.
  MULT= 1  ISPLIT= 4
Mo1NPT=  781  R0=0.0500 RMT=2.5000   Z: 42.0   
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -2: X=0.3334 Y=0. Z=0.31976765
  MULT= 1  ISPLIT= 4
W 1NPT=  781  R0=0.0500 RMT=2.5000   Z: 74.0   
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -3: X=0. Y=0. Z=0.23573957
  MULT= 1  ISPLIT= 4
Se1NPT=  781  R0=0.5000 RMT=2.2300   Z: 34.0   
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -4: X=0. Y=0. Z=0.40377998
  MULT= 1  ISPLIT= 4
Se2NPT=  781  R0=0.5000 RMT=2.2300   Z: 34.0   
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -5: X=0.3334 Y=0. Z=0.91634476
  MULT= 1  ISPLIT= 4
Se3NPT=  781  R0=0.5000 RMT=2.2300   Z: 34.0   
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -6: X=0.3334 Y=0. Z=0.08365067
  MULT= 1  ISPLIT= 4
Se4NPT=  781  R0=0.5000 RMT=2.2300   Z: 34.0   
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
   6  NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.
 0 1 0 0.
 0 0 1 0.
   1
 0-1 0 0.
 1-1 0 0.
 0 0 1 0.
   2
-1 1 0 0.
-1 0 0 0.
 0 0 1 0.
   3
 0-1 0 0.
-1 0 0 0.
 0 0 1 0.
   4
-1 1 0 0.
 0 1 0 0.
 0 0 1 0.
   5
 1 0 0 0.
 1-1 0 0.
 0 0 1 0.
   6
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[Wien] 含義: Error related to nlvdw calculations

2017-09-13 Thread tran 

Not related to this particular problem, but to the vdW functionals:
the program prepare_xsf_lapw (which is executed just before nlvdW
to generate the density on a uniform mesh) may possibly hang when
executed in parallel. The way to solve the problem is to close
the terminal immediately with the command exit on the same
command line:

run_lapw -nlvdw -ec 0.0001 ... > & STDOUT & ; exit



Dear Dr. Fabien Tran and Peter Blaha,

Thank you very much for your kind of help. The problem is solved by
expanding lnsmax to 5 in modules.F? and recompiling the nlvdw package.

Best regards,

Jiawei

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Re: [Wien] Error related to nlvdw calculations

2017-09-13 Thread Jiawei Zhang 
Dear Dr. Fabien Tran and Peter Blaha,

Thank you very much for your kind of help. The problem is solved by expanding 
lnsmax to 5 in modules.F? and recompiling the nlvdw package.

Best regards,

Jiawei



From: Jiawei Zhang
Sent: Wednesday, September 13, 2017 10:38
To: Wien@zeus.theochem.tuwien.ac.at
Subject: Re: Error related to nlvdw calculations


Dear Tran,

I have tried setting Lmax=8, I still get the same error. I have check 
case.r2v_nlvdw is not empty and L goes up to 8. The reason why I want to expand 
Lmax to 10 is because I require the accurate electron density information for 
further analysis.

Best regards,

Jiawei



???: Jiawei Zhang
: 2017?9?13? 10:02
???: Wien@zeus.theochem.tuwien.ac.at
??: Error related to nlvdw calculations

Dear WIEN2k developers and users,
I am trying to do a calculation on some layered materials by including the 
nlvdw correction into SCF calculation in Wien2k 17.1 running at Linux system 
(Intel E5-2680, CentOS 7 Linux 64 bit) with intel compilers. The calculations 
are successful without the calculation of the potential; however, I always get 
errors when I switch on the potential calculations. In the beginning, when I 
set "calculation of the potential (T or F)" to "T" in case.innlvdw, I always 
get the error "Insufficient virtual memory". According to the suggestion from 
the previous post, in the line 41 in SRC_nlvdw/calc_vvdw.F, add : lmtmp =0 and 
recompile a selected package : nlvdw. The error "Insufficient virtual memory" 
is solved. But then I always get the following errors:
In case.dayfile,start (Wed Sep 13 00:35:04 CEST 2017) with nlvdw (200/99 to 
go)
>   nlvdw  > & /dev/null (00:35:04)
>   nlvdw (00:36:17) 82.380u 0.204s 1:22.67 99.8% 0+0k 22384+1424io 3pf+0w
cycle 1 (Wed Sep 13 00:37:40 CEST 2017) (200/99 to go)
>   lapw0 -nlvdw (00:37:40) 0.925u 0.063s 0:01.06 92.4% 0+0k 6432+56io 8pf+0w
error: command   /home/jiawei/src/WIEN2k_17.1/lapw0 lapw0.def   failed
>   stop error
Error details:
NLVDW END
forrtl: severe (64): input conversion error, unit 66, file /home 
/work/WIEN2k/WIEN2k_17.1/SnSe/exp/PBE_rVV10/include_potential/SnSe/SnSe.r2v_nlvdw
Image  PCRoutineLineSource
lapw0  0051E423  Unknown   Unknown  Unknown
lapw0  0054F798  Unknown   Unknown  Unknown
lapw0  0054C7EA  Unknown   Unknown  Unknown
lapw0  00C5  MAIN__   2102  lapw0.F
lapw0  004054AE  Unknown   Unknown  Unknown
libc.so.6  0039B041ECDD  Unknown   Unknown  Unknown
lapw0  004053B9  Unknown   Unknown  Unknown

For the calculations, I set kpoints=605, RKmax=10, and expand lmax to 10 in 
case.in2.
I have tried running in both single mode or parallel mode and I get the same 
error. Does anyone have any suggestion on how to fix the problem. Thanks in 
advance!
Best regards,
Jiawei?




?
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[Wien] 转发: Error related to nlvdw calculations

2017-09-13 Thread tran 

The problem is probably due to "lnsmax = 4" in the file
$WIENROOT/SRC_nlvdw/modules.F since 2*lnsmax=8 is smaller than 10.
So, set "lnsmax = 5" and recompile the nlvdw package (don't forget
to do "cp nlvdw .." and "cp nlvdw_mpi ..").
Does it solve the problem?

Anyway, my suggestion is first to figure out, with usual PBE, which
value of l in case.in2 is necessary. Maybe the default l=6 is enough?



发件人: Jiawei Zhang
发送时间: 2017年9月13日 10:38
收件人: Wien@zeus.theochem.tuwien.ac.at
主题: 答复: Error related to nlvdw calculations  

Dear Tran,

I have tried setting Lmax=8, I still get the same error. I have check
case.r2v_nlvdw is not empty and L goes up to 8. The reason why I want to
expand Lmax to 10 is because I require the accurate electron density
information for further analysis.

Best regards,

Jiawei



发件人: Jiawei Zhang
发送时间: 2017年9月13日 10:02
收件人: Wien@zeus.theochem.tuwien.ac.at
主题: Error related to nlvdw calculations  
Dear WIEN2k developers and users,
I am trying to do a calculation on some layered materials by including the
nlvdw correction into SCF calculation in Wien2k 17.1 running at Linux system
(Intel E5-2680, CentOS 7 Linux 64 bit) with intel compilers. The
calculations are successful without the calculation of the potential;
however, I always get errors when I switch on the potential calculations. In
the beginning, when I set "calculation of the potential (T or F)" to "T" in
case.innlvdw, I always get the error “Insufficient virtual memory”.
According to the suggestion from the previous post, in the line 41 in
SRC_nlvdw/calc_vvdw.F, add : lmtmp =0 and recompile a selected package :
nlvdw. The error “Insufficient virtual memory” is solved. But then I always
get the following errors:
In case.dayfile,    start (Wed Sep 13 00:35:04 CEST 2017) with nlvdw (200/99
to go)

  nlvdw  > & /dev/null (00:35:04) 
  nlvdw (00:36:17) 82.380u 0.204s 1:22.67 99.8% 0+0k 22384+1424io 3pf+0w

    cycle 1 (Wed Sep 13 00:37:40 CEST 2017) (200/99 to go)

  lapw0 -nlvdw (00:37:40) 0.925u 0.063s 0:01.06 92.4% 0+0k 6432+56io

8pf+0w
error: command   /home/jiawei/src/WIEN2k_17.1/lapw0 lapw0.def   failed

  stop error

Error details:
NLVDW END
forrtl: severe (64): input conversion error, unit 66, file 
/home/work/WIEN2k/WIEN2k_17.1/SnSe/exp/PBE_rVV10/include_potential/SnSe/SnSe.r2v
_nlvdw
Image              PC                Routine            Line        Source
lapw0              0051E423  Unknown               Unknown  Unknown
lapw0              0054F798  Unknown               Unknown  Unknown
lapw0              0054C7EA  Unknown               Unknown  Unknown
lapw0              00C5  MAIN__                   2102  lapw0.F
lapw0              004054AE  Unknown               Unknown  Unknown
libc.so.6          0039B041ECDD  Unknown               Unknown  Unknown
lapw0              004053B9  Unknown               Unknown  Unknown

For the calculations, I set kpoints=605, RKmax=10, and expand lmax to 10 in
case.in2.
I have tried running in both single mode or parallel mode and I get the same
error. Does anyone have any suggestion on how to fix the problem. Thanks in
advance!
Best regards,
Jiawei​






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Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide

2017-09-13 Thread Lyudmila Dobysheva 
12.09.2017, 18:48 +04:00 from Abderrahmane Reggad :
>Therefore I was satisfied with the study of the 3 configurations (nm, fm and 
>afmi) to find the afmI phase to be the most stable.
Then I do not understand: your "afmi" in fact becomes nonmagnetic, and its 
energy should be equal to nm case.

Best wishes
Lyudmila
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Re: [Wien] 答复: Error related to nlvdw calculations

2017-09-13 Thread tran 

If possible send me the file caes.r2v_nlvdw at
t...@theochem.tuwien.ac.at

On Wednesday 2017-09-13 10:38, Jiawei Zhang wrote:


Date: Wed, 13 Sep 2017 10:38:32
From: Jiawei Zhang 
Reply-To: A Mailing list for WIEN2k users 
To: "Wien@zeus.theochem.tuwien.ac.at" 
Subject: [Wien] 答复: Error related to nlvdw calculations


Dear Tran,

I have tried setting Lmax=8, I still get the same error. I have check
case.r2v_nlvdw is not empty and L goes up to 8. The reason why I want to
expand Lmax to 10 is because I require the accurate electron density
information for further analysis.

Best regards,

Jiawei



发件人: Jiawei Zhang
发送时间: 2017年9月13日 10:02
收件人: Wien@zeus.theochem.tuwien.ac.at
主题: Error related to nlvdw calculations  
Dear WIEN2k developers and users,
I am trying to do a calculation on some layered materials by including the
nlvdw correction into SCF calculation in Wien2k 17.1 running at Linux system
(Intel E5-2680, CentOS 7 Linux 64 bit) with intel compilers. The
calculations are successful without the calculation of the potential;
however, I always get errors when I switch on the potential calculations. In
the beginning, when I set "calculation of the potential (T or F)" to "T" in
case.innlvdw, I always get the error “Insufficient virtual memory”.
According to the suggestion from the previous post, in the line 41 in
SRC_nlvdw/calc_vvdw.F, add : lmtmp =0 and recompile a selected package :
nlvdw. The error “Insufficient virtual memory” is solved. But then I always
get the following errors:
In case.dayfile,    start (Wed Sep 13 00:35:04 CEST 2017) with nlvdw (200/99
to go)

  nlvdw  > & /dev/null (00:35:04) 
  nlvdw (00:36:17) 82.380u 0.204s 1:22.67 99.8% 0+0k 22384+1424io 3pf+0w

    cycle 1 (Wed Sep 13 00:37:40 CEST 2017) (200/99 to go)

  lapw0 -nlvdw (00:37:40) 0.925u 0.063s 0:01.06 92.4% 0+0k 6432+56io

8pf+0w
error: command   /home/jiawei/src/WIEN2k_17.1/lapw0 lapw0.def   failed

  stop error

Error details:
NLVDW END
forrtl: severe (64): input conversion error, unit 66, file 
/home/work/WIEN2k/WIEN2k_17.1/SnSe/exp/PBE_rVV10/include_potential/SnSe/SnSe.r2v
_nlvdw
Image              PC                Routine            Line        Source
lapw0              0051E423  Unknown               Unknown  Unknown
lapw0              0054F798  Unknown               Unknown  Unknown
lapw0              0054C7EA  Unknown               Unknown  Unknown
lapw0              00C5  MAIN__                   2102  lapw0.F
lapw0              004054AE  Unknown               Unknown  Unknown
libc.so.6          0039B041ECDD  Unknown               Unknown  Unknown
lapw0              004053B9  Unknown               Unknown  Unknown

For the calculations, I set kpoints=605, RKmax=10, and expand lmax to 10 in
case.in2.
I have tried running in both single mode or parallel mode and I get the same
error. Does anyone have any suggestion on how to fix the problem. Thanks in
advance!
Best regards,
Jiawei​






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http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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[Wien] 答复: Error related to nlvdw calculations

2017-09-13 Thread Jiawei Zhang 
Dear Tran,

I have tried setting Lmax=8, I still get the same error. I have check 
case.r2v_nlvdw is not empty and L goes up to 8. The reason why I want to expand 
Lmax to 10 is because I require the accurate electron density information for 
further analysis.

Best regards,

Jiawei



发件人: Jiawei Zhang
发送时间: 2017年9月13日 10:02
收件人: Wien@zeus.theochem.tuwien.ac.at
主题: Error related to nlvdw calculations

Dear WIEN2k developers and users,
I am trying to do a calculation on some layered materials by including the 
nlvdw correction into SCF calculation in Wien2k 17.1 running at Linux system 
(Intel E5-2680, CentOS 7 Linux 64 bit) with intel compilers. The calculations 
are successful without the calculation of the potential; however, I always get 
errors when I switch on the potential calculations. In the beginning, when I 
set "calculation of the potential (T or F)" to "T" in case.innlvdw, I always 
get the error “Insufficient virtual memory”. According to the suggestion from 
the previous post, in the line 41 in SRC_nlvdw/calc_vvdw.F, add : lmtmp =0 and 
recompile a selected package : nlvdw. The error “Insufficient virtual memory” 
is solved. But then I always get the following errors:
In case.dayfile,start (Wed Sep 13 00:35:04 CEST 2017) with nlvdw (200/99 to 
go)
>   nlvdw  > & /dev/null (00:35:04)
>   nlvdw (00:36:17) 82.380u 0.204s 1:22.67 99.8% 0+0k 22384+1424io 3pf+0w
cycle 1 (Wed Sep 13 00:37:40 CEST 2017) (200/99 to go)
>   lapw0 -nlvdw (00:37:40) 0.925u 0.063s 0:01.06 92.4% 0+0k 6432+56io 8pf+0w
error: command   /home/jiawei/src/WIEN2k_17.1/lapw0 lapw0.def   failed
>   stop error
Error details:
NLVDW END
forrtl: severe (64): input conversion error, unit 66, file /home 
/work/WIEN2k/WIEN2k_17.1/SnSe/exp/PBE_rVV10/include_potential/SnSe/SnSe.r2v_nlvdw
Image  PCRoutineLineSource
lapw0  0051E423  Unknown   Unknown  Unknown
lapw0  0054F798  Unknown   Unknown  Unknown
lapw0  0054C7EA  Unknown   Unknown  Unknown
lapw0  00C5  MAIN__   2102  lapw0.F
lapw0  004054AE  Unknown   Unknown  Unknown
libc.so.6  0039B041ECDD  Unknown   Unknown  Unknown
lapw0  004053B9  Unknown   Unknown  Unknown

For the calculations, I set kpoints=605, RKmax=10, and expand lmax to 10 in 
case.in2.
I have tried running in both single mode or parallel mode and I get the same 
error. Does anyone have any suggestion on how to fix the problem. Thanks in 
advance!
Best regards,
Jiawei?




?
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Re: [Wien] Error related to nlvdw calculations

2017-09-13 Thread Peter Blaha 

In addition to what Fabien Tran said:

If you expand the density/potential up to l=10, it makes only sense if 
you also increase the LVNSmax value in case.in1 from 4 to 6 (or 8), 
otherwise these potential components will not even be used in the 
calculations.


Please remember in general: when you have LARGE SPHERES (gt.~2.2) and 
large nonsphericity, an increase of this value could be very important 
for "highest" precision. The effect can in some cases be "larger" than 
increasing RKmax from 8 to 10 !!


For these reasons, init_lapw gives you now a "warning" or a "hint" about 
this, when it detects large spheres. Take it seriously when aiming for 
highest accuracy. To be able to make this automatically, there is a new 
parameter for init_lapw in batch mode:  -lvns X


Peter Blaha

On 09/13/2017 10:10 AM, t...@theochem.tuwien.ac.at wrote:

Hi,

Maybe it's because you are using lmax=10 in case.in2.
Does the problem persist if you use the default lmax=6 in case.in2?
Anyway, lmax=6 is already a very good value, so why are you using
lmax=10?

FT

On Wednesday 2017-09-13 10:02, Jiawei Zhang wrote:


Date: Wed, 13 Sep 2017 10:02:46
From: Jiawei Zhang 
Reply-To: A Mailing list for WIEN2k users

To: "Wien@zeus.theochem.tuwien.ac.at" 
Subject: [Wien] Error related to nlvdw calculations

Dear WIEN2k developers and users,
I am trying to do a calculation on some layered materials by including
the nlvdw correction into SCF calculation in Wien2k 17.1 running at
Linux system (Intel
E5-2680, CentOS 7 Linux 64 bit) with intel compilers. The calculations
are successful without the calculation of the potential; however, I
always get errors when
I switch on the potential calculations. In the beginning, when I set
"calculation of the potential (T or F)" to "T" in case.innlvdw, I
always get the error
“Insufficient virtual memory”. According to the suggestion from the
previous post, in the line 41 in SRC_nlvdw/calc_vvdw.F, add : lmtmp =0
and recompile a
selected package : nlvdw. The error “Insufficient virtual memory” is
solved. But then I always get the following errors:
In case.dayfile,start (Wed Sep 13 00:35:04 CEST 2017) with nlvdw
(200/99 to go)

  nlvdw  > & /dev/null (00:35:04)
  nlvdw (00:36:17) 82.380u 0.204s 1:22.67 99.8% 0+0k 22384+1424io 3pf+0w

cycle 1 (Wed Sep 13 00:37:40 CEST 2017) (200/99 to go)

  lapw0 -nlvdw (00:37:40) 0.925u 0.063s 0:01.06 92.4% 0+0k 6432+56io
8pf+0w

error: command   /home/jiawei/src/WIEN2k_17.1/lapw0 lapw0.def   failed

  stop error

Error details:
NLVDW END
forrtl: severe (64): input conversion error, unit 66, file /home
/work/WIEN2k/WIEN2k_17.1/SnSe/exp/PBE_rVV10/include_potential/SnSe/SnSe.r2v_nlvdw

Image  PCRoutineLine
 Source
lapw0  0051E423  Unknown   Unknown
 Unknown
lapw0  0054F798  Unknown   Unknown
 Unknown
lapw0  0054C7EA  Unknown   Unknown
 Unknown
lapw0  00C5  MAIN__   2102
 lapw0.F
lapw0  004054AE  Unknown   Unknown
 Unknown
libc.so.6  0039B041ECDD  Unknown   Unknown
 Unknown
lapw0  004053B9  Unknown   Unknown
 Unknown

For the calculations, I set kpoints=605, RKmax=10, and expand lmax to
10 in case.in2.
I have tried running in both single mode or parallel mode and I get
the same error. Does anyone have any suggestion on how to fix the
problem. Thanks in advance!
Best regards,
Jiawei​






​



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--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--
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Re: [Wien] Error related to nlvdw calculations

2017-09-13 Thread tran 

One more thing: is SnSe.r2v_nlvdw empty? If not, until which value of
l (6 or 10) the expansion of v_vdW in SnSe.r2v_nlvdw goes?

On Wednesday 2017-09-13 10:02, Jiawei Zhang wrote:


Date: Wed, 13 Sep 2017 10:02:46
From: Jiawei Zhang 
Reply-To: A Mailing list for WIEN2k users 
To: "Wien@zeus.theochem.tuwien.ac.at" 
Subject: [Wien] Error related to nlvdw calculations

Dear WIEN2k developers and users,
I am trying to do a calculation on some layered materials by including the 
nlvdw correction into SCF calculation in Wien2k 17.1 running at Linux system 
(Intel
E5-2680, CentOS 7 Linux 64 bit) with intel compilers. The calculations are 
successful without the calculation of the potential; however, I always get 
errors when
I switch on the potential calculations. In the beginning, when I set "calculation of the 
potential (T or F)" to "T" in case.innlvdw, I always get the error
“Insufficient virtual memory”. According to the suggestion from the previous 
post, in the line 41 in SRC_nlvdw/calc_vvdw.F, add : lmtmp =0 and recompile a
selected package : nlvdw. The error “Insufficient virtual memory” is solved. 
But then I always get the following errors:
In case.dayfile,    start (Wed Sep 13 00:35:04 CEST 2017) with nlvdw (200/99 to 
go)

  nlvdw  > & /dev/null (00:35:04) 
  nlvdw (00:36:17) 82.380u 0.204s 1:22.67 99.8% 0+0k 22384+1424io 3pf+0w

    cycle 1 (Wed Sep 13 00:37:40 CEST 2017) (200/99 to go)

  lapw0 -nlvdw (00:37:40) 0.925u 0.063s 0:01.06 92.4% 0+0k 6432+56io 8pf+0w

error: command   /home/jiawei/src/WIEN2k_17.1/lapw0 lapw0.def   failed

  stop error

Error details:
NLVDW END
forrtl: severe (64): input conversion error, unit 66, file /home 
/work/WIEN2k/WIEN2k_17.1/SnSe/exp/PBE_rVV10/include_potential/SnSe/SnSe.r2v_nlvdw
Image              PC                Routine            Line        Source
lapw0              0051E423  Unknown               Unknown  Unknown
lapw0              0054F798  Unknown               Unknown  Unknown
lapw0              0054C7EA  Unknown               Unknown  Unknown
lapw0              00C5  MAIN__                   2102  lapw0.F
lapw0              004054AE  Unknown               Unknown  Unknown
libc.so.6          0039B041ECDD  Unknown               Unknown  Unknown
lapw0              004053B9  Unknown               Unknown  Unknown

For the calculations, I set kpoints=605, RKmax=10, and expand lmax to 10 in 
case.in2.
I have tried running in both single mode or parallel mode and I get the same 
error. Does anyone have any suggestion on how to fix the problem. Thanks in 
advance!
Best regards,
Jiawei​






​___
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Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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Re: [Wien] Error related to nlvdw calculations

2017-09-13 Thread tran 

Hi,

Maybe it's because you are using lmax=10 in case.in2.
Does the problem persist if you use the default lmax=6 in case.in2?
Anyway, lmax=6 is already a very good value, so why are you using
lmax=10?

FT

On Wednesday 2017-09-13 10:02, Jiawei Zhang wrote:


Date: Wed, 13 Sep 2017 10:02:46
From: Jiawei Zhang 
Reply-To: A Mailing list for WIEN2k users 
To: "Wien@zeus.theochem.tuwien.ac.at" 
Subject: [Wien] Error related to nlvdw calculations

Dear WIEN2k developers and users,
I am trying to do a calculation on some layered materials by including the 
nlvdw correction into SCF calculation in Wien2k 17.1 running at Linux system 
(Intel
E5-2680, CentOS 7 Linux 64 bit) with intel compilers. The calculations are 
successful without the calculation of the potential; however, I always get 
errors when
I switch on the potential calculations. In the beginning, when I set "calculation of the 
potential (T or F)" to "T" in case.innlvdw, I always get the error
“Insufficient virtual memory”. According to the suggestion from the previous 
post, in the line 41 in SRC_nlvdw/calc_vvdw.F, add : lmtmp =0 and recompile a
selected package : nlvdw. The error “Insufficient virtual memory” is solved. 
But then I always get the following errors:
In case.dayfile,    start (Wed Sep 13 00:35:04 CEST 2017) with nlvdw (200/99 to 
go)

  nlvdw  > & /dev/null (00:35:04) 
  nlvdw (00:36:17) 82.380u 0.204s 1:22.67 99.8% 0+0k 22384+1424io 3pf+0w

    cycle 1 (Wed Sep 13 00:37:40 CEST 2017) (200/99 to go)

  lapw0 -nlvdw (00:37:40) 0.925u 0.063s 0:01.06 92.4% 0+0k 6432+56io 8pf+0w

error: command   /home/jiawei/src/WIEN2k_17.1/lapw0 lapw0.def   failed

  stop error

Error details:
NLVDW END
forrtl: severe (64): input conversion error, unit 66, file /home 
/work/WIEN2k/WIEN2k_17.1/SnSe/exp/PBE_rVV10/include_potential/SnSe/SnSe.r2v_nlvdw
Image              PC                Routine            Line        Source
lapw0              0051E423  Unknown               Unknown  Unknown
lapw0              0054F798  Unknown               Unknown  Unknown
lapw0              0054C7EA  Unknown               Unknown  Unknown
lapw0              00C5  MAIN__                   2102  lapw0.F
lapw0              004054AE  Unknown               Unknown  Unknown
libc.so.6          0039B041ECDD  Unknown               Unknown  Unknown
lapw0              004053B9  Unknown               Unknown  Unknown

For the calculations, I set kpoints=605, RKmax=10, and expand lmax to 10 in 
case.in2.
I have tried running in both single mode or parallel mode and I get the same 
error. Does anyone have any suggestion on how to fix the problem. Thanks in 
advance!
Best regards,
Jiawei​






​___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] Error related to nlvdw calculations

2017-09-13 Thread Jiawei Zhang 
Dear WIEN2k developers and users,
I am trying to do a calculation on some layered materials by including the 
nlvdw correction into SCF calculation in Wien2k 17.1 running at Linux system 
(Intel E5-2680, CentOS 7 Linux 64 bit) with intel compilers. The calculations 
are successful without the calculation of the potential; however, I always get 
errors when I switch on the potential calculations. In the beginning, when I 
set "calculation of the potential (T or F)" to "T" in case.innlvdw, I always 
get the error “Insufficient virtual memory”. According to the suggestion from 
the previous post, in the line 41 in SRC_nlvdw/calc_vvdw.F, add : lmtmp =0 and 
recompile a selected package : nlvdw. The error “Insufficient virtual memory” 
is solved. But then I always get the following errors:
In case.dayfile,start (Wed Sep 13 00:35:04 CEST 2017) with nlvdw (200/99 to 
go)
>   nlvdw  > & /dev/null (00:35:04)
>   nlvdw (00:36:17) 82.380u 0.204s 1:22.67 99.8% 0+0k 22384+1424io 3pf+0w
cycle 1 (Wed Sep 13 00:37:40 CEST 2017) (200/99 to go)
>   lapw0 -nlvdw (00:37:40) 0.925u 0.063s 0:01.06 92.4% 0+0k 6432+56io 8pf+0w
error: command   /home/jiawei/src/WIEN2k_17.1/lapw0 lapw0.def   failed
>   stop error
Error details:
NLVDW END
forrtl: severe (64): input conversion error, unit 66, file /home 
/work/WIEN2k/WIEN2k_17.1/SnSe/exp/PBE_rVV10/include_potential/SnSe/SnSe.r2v_nlvdw
Image  PCRoutineLineSource
lapw0  0051E423  Unknown   Unknown  Unknown
lapw0  0054F798  Unknown   Unknown  Unknown
lapw0  0054C7EA  Unknown   Unknown  Unknown
lapw0  00C5  MAIN__   2102  lapw0.F
lapw0  004054AE  Unknown   Unknown  Unknown
libc.so.6  0039B041ECDD  Unknown   Unknown  Unknown
lapw0  004053B9  Unknown   Unknown  Unknown

For the calculations, I set kpoints=605, RKmax=10, and expand lmax to 10 in 
case.in2.
I have tried running in both single mode or parallel mode and I get the same 
error. Does anyone have any suggestion on how to fix the problem. Thanks in 
advance!
Best regards,
Jiawei?




?
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html