Dear Professor Blaha and Wien users,
I am interested in states in conduction bands, but I am not interested to
get a Fermi energy (and I have no Fermi error in the ground state run).
I occupy some conduction states (removing some from valence bands) with
some electrons by changing the weight
)
0 number of atoms for which RLO is added
1 -4.23 .0001 atom number,e-lo,de (case.in1), repeat NX times
2 1 2number of atoms for which SO is switch off;
atoms
Then the following:
LAPW0 END
LAPW1 END
LAPWSO END
FERMI - Error
> s
) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
FERMI - Error
the file uplapw2.error contains :
Error in LAPW2
'FERMI' - EFERMI OUT OF ENERGY RANGE
'FERMI' - STOP IN EFI
'FE
84D-04
2.277512135430 0.18778395329644D-03
2.281816619070 0.18308654544186D-03
2. I carry out a self-consistent calculation with the above fixed
weight but with a lower charge convergence criterion -cc, with two choices.
(a) If I directly run with case.inm (first line),
MSR1 0.000 YES
Wien gives FERM
Dear Wien2k Tran Sir and others,
Do we need to put -hf switch with "x lapw2" when calculating the optical and
doss properties from YS-PBE0?Without -hf I got optical and DOSs without any
error but when I use -hf with lapw2 I am getting an error:
LAPW1 END
LAPW1 END
LAPW1 END
FER
There is usually a more detailed message for 'FERMI - Error' in one of
the *lapw2.error files:
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02361.html
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08805.html
You checked all error files i
etra.def failed" error only):
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
FERMI - Error
forrtl: severe (24): end-of-file during read, unit 4, file
/home/chin/wien_data/must/test.qtl
Image PC Routine Line
Professor Blaha and Wien users,
I am interested in states in conduction bands, but I am not interested
to get a Fermi energy (and I have no Fermi error in the ground state run).
I occupy some conduction states (removing some from valence bands) with
some electrons by changing the weight files. If
WIEN2k users
Subject: Re: [Wien] Fermi - Error in Band structure calculation
You missed a step, see below:
Fhokrul Islam schrieb:
> Hi Prof Blaha and Wien2k users,
>
> I am trying to calculate the spin polarized band structure of a
> semiconducting supercell with a transition me
ntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
FERMI - Error
the file uplapw2.error contains :
Error in LAPW2
'FERMI' -EFERMI OUT OF ENERGY RANGE
'FERMI' - STOP INEFI
'FERMI' - ENERGY OF LOWER BOUND
number of atoms for which SO is switch
off; atoms
Then the following:
LAPW0 END
LAPW1 END
LAPWSO END
FERMI - Error
stop error
When RLO is added, the job runs without any hitch.
Please, I need your kind assistance to overcome this challenge.
Chukwuemeka Okoye
and others,
Do we need to put -hf switch with "x lapw2" when calculating the optical and
doss properties from YS-PBE0?
Without -hf I got optical and DOSs without any error but when I use -hf with
lapw2 I am getting an error:
LAPW1 END
LAPW1 END
LAPW1 END
FERMI - Error
LEGAL END TE
:
running LAPW2 in parallel mode
calculating QTL's from parallel vectors
Fermi - Error
The dnlapw2.error file reads:
'LAPW2' can't open unit: 30
"LAPW2' - filename: Mn110.energysodn_9
I have used the following steps to calculate the band structure as instructed
in the
or directory.
grep: *scf1*: No such file or directory
FERMI - Error
cp: cannot stat `.in.tmp': No such file or directory
The same calculation runs without any problem for a single core. I
will really appreciate if someone can help me resolve this issue.
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] [Wien2k Users] Error in 3rd SCF cycle: FERMI error
If your fermi energy is really that high, you may have to increase
"EMAX" in case.in1 (last line), otherwise you do not have enough
eigenvalues to fill in all your electro
Dear WIEN2k authors & users,
Calculating DOS after bandstructure gives FERMI-ERROR. In UG it is
given that we have to "recalculate case.vector file using tetrahedral
k-mesh" to calculate DOS after bandstructure. Hence, it is requested
to explain how to do the above step.
Thank
>
> Dear WIEN2k users
> I am doing calculations for doped graphene. I have tried the Dos
calculations for same systems , terminal shows fermi erroe in it. I am
attaching (error showing in terminal) files also. Pls provide any
suggestion regarding in this matter.
>
> Thanks in advance!!!
>
> --
> -
UND : 68.87432
'FERMI' - ADD 68.20313
'FERMI' - SOS 0..........000
'FERMI' - NOS **
Kind Regards
On Wed, Apr 16, 2014 at 1:21 AM, Gavin Abo wrote:
> There is usually a more detailed message
Dear Wien2k Users,
I am working on alloys under pressure study during run SCF following error
occur. what should I do?
FORTRAN STOP FERMI - Error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
.0001 atom number,e-lo,de (case.in1), repeat NX times
>> 2 1 2number of atoms for which SO is switch
>> off; atoms
>> Then the following:
>>
>> LAPW0 END
>> LAPW1 END
>> LAPWSO END
>> FERMI - Error
>>
>> stop
o we need to put -hf switch with "x lapw2" when calculating the optical and
doss properties from YS-PBE0?
Without -hf I got optical and DOSs without any error but when I use -hf with
lapw2 I am getting an error:
LAPW1 END
LAPW1 END
LAPW1 END
FERMI - Error
LEGAL END TETRA
LAPW1 END
hout spin-orbit
> interaction but for spin-orbit it gives me the following error:
>
> running LAPW2 in parallel mode
> calculating QTL's from parallel vectors
> Fermi - Error
>
> The dnlapw2.error file reads:
>
> 'LAPW2' can't open unit: 30
> &quo
*
-Original Message-
From: wien-boun...@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha
Sent: Thursday, March 04, 2010 12:09 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] [Wien2k Use
Dear Peter:
I want to learn how to calculate 4f electron, I do it as FAQ showed:
"Open core" treatment of 4f(5f) electron? but there is something error after I
modified the case.inc case.in1 case.in2:
first, it shows "SELECT error", so I using small mixer parameter;
but i
Search the archive:
http://www.mail-archive.com/search?q=%22FERMI+-+Error%22&l=wien@zeus.theochem.tuwien.ac.at
On 3/8/2015 1:53 AM, Qasim Mahmood wrote:
Dear Wien2k Users,
I am working on alloys under pressure study during run SCF following
error occur. what should I do?
FORTRAN STOP F
have calculated the band structure & electron charge density with
spin orbit coupling(SOC) for ScN compound in RS structure without
errors.When I calculate the DOS with SOC, I got the following:
FERMI - Error
0.045u 0.002s 0:00.04 100.0%0+0k 0+40io 0pf+0w
How can I fix it ?
Thanks a lot
Dear all,
While doing *DOS* calculation in *spin-orbit coupling *case, I encounter
with an error with message
running LAPW2 in parallel mode
*calculating QTL's from parallel vectors*
*FERMI - Error*
0.201u 0.051s 0:00.39 64.1% 0+0k 0+8io 0pf+0w
I ran all the command prompt systematicall
Hi,
kgen gives a list of k points on a tetrahedral mesh. lapw1 generates the
case.vector files.
Sincerely,
Oliver Albertini
On Fri, Dec 13, 2013 at 5:02 AM, saurabh samant wrote:
> Dear WIEN2k authors & users,
>
> Calculating DOS after bandstructure gives FERMI-ERROR. In UG
File is not attached here. Try again to upload files.
regards
Bhamu
On Sat, Jan 17, 2015 at 1:48 PM, Jyoti Thakur wrote:
>
> >
> > Dear WIEN2k users
> > I am doing calculations for doped graphene. I have tried the Dos
> calculations for same systems , terminal shows fermi erroe in it. I am
> at
> I want to learn how to calculate 4f electron, I do it as FAQ showed:
> "Open core" treatment of 4f(5f) electron?? but there is something error after
> I modified the case.inc case.in1 case.in2:
>
> first, it shows "SELECT error", so I using small mixer par
eated, and I can use "spaghetti" and "plot bandstructure" to plot
the "fat bands" in w2web and everything looks fine.
Can I ignore the error?
bash-5.1$ x qtl -up -so
FERMI - Error
0.015u 0.003s 0:00.01 100.0%0+0k 0+552io 0pf+0w
QTL END
28.708u 0.507s 0:08.
ror
(standard_in) 1: syntax error
FERMI - Error
LAPW1 END
LAPW1 END
LAPW0 END
in cycle 8ETEST: .12554520 CTEST: .0760248
MIXER END
CORE END
True Regards
M. Sajjad
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
h
Hello again
When trying to execute a simple example, I found that the problem is at the
level of execution of LAPW2 program:
regabdou@algerien1970-Dell:~/WIEN2k/TiC-sp$ runsp_lapw
hup: Command not found.
STOP LAPW0 END
STOP LAPW1 END
STOP LAPW1 END
STOP FERMI - Error
and the error message in
LAPW2 in parallel mode
*calculating QTL's from parallel vectors*
*FERMI - Error*
0.201u 0.051s 0:00.39 64.1%0+0k 0+8io 0pf+0w
I ran all the command prompt systematically but for
*x lapw2 -p -up -so -qtl * case I am face the above error.
Is there any mistake that I am making or am I mi
BOUND : 68.87432
'FERMI' - ADD 68.20313
'FERMI' - SOS 0..........000
'FERMI' - NOS **
Kind Regards
On Wed, Apr 16, 2014 at 1:21 AM, Gavin Abo <mailto:gs...@crimson.ua.edu>> wrote:
There is usually a m
at the lapw2 step, and I
got the following error:
FERMI - Error
cp: cannot stat `.in.tmp': No such file or directory
rm: cannot remove `.in.tmp': No such file or directory
rm: cannot remove `.in.tmp1': No such file or directory
The following is the .machine file:
granularity:1
1:
Dear wien 2k users ,
i want to calculate partial charges in DOS. but when i click in DOS on x lapw2
-qtl -c -p with option calculate partial charges it gives this error.
running LAPW2 in parallel mode
calculating QTL's from parallel vectors
FERMI - Error
0.084u 0.124s 0:00.32 62.5% 0
After following the references now getting the following error
> stop error
grep: *scf1*: No such file or directory
cp: cannot stat '.in.tmp': No such file or directory
FERMI - Error
grep: *scf1*: No such file or directory
InBi.scf1_1: No such file or directory
: Command not found.
LAPW0 END
LAPW1 END
FERMI - Error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
Dear wien 2k users ,
i am doing non spin polarized calculation and i want to calculate partial
charges in DOS. but when i click in DOS on x lapw2 -qtl -c -p with option
calculate partial charges it gives this error.
running LAPW2 in parallel mode
calculating QTL's from parallel vectors
Dear Wien2k Users,
I am calculating the ENE of a metastable phase. My approach is the following
1. Calculate ENE without spin orbit
2. Calculate ENE with spin orbit
2. Volume optimization of the structure
For 1, I had to choose global energy parameter as 1.70 as the Fermi energy
was sur
> Hi,
>
> kgen gives a list of k points on a tetrahedral mesh. lapw1 generates the
> case.vector files.
>
> Sincerely,
>
> Oliver Albertini
>
>
> On Fri, Dec 13, 2013 at 5:02 AM, saurabh samant
> wrote:
>
>> Dear WIEN2k authors & users,
>>
&
I proceed with now? The one I obtained from the
minimum energy curve+volume formula or the one updated in the case.struct file.
(For once I created a new structure file with the lattice parameters obtained
from the optimization calculations. But this structure also gave me a Fermi
error!)
Kindly
NUMBER OF STATES AT THE UPPER BOUND : 68.87432
>
> 'FERMI' - ADD 68.20313
>
> 'FERMI' - SOS 0..........000
>
> 'FERMI' - NOS **
>
> Kind Regards
>
>
> On Wed, Apr 16, 20
: *scf1dn*: No such file or directory
FERMI - Error
cp: cannot stat `.in.tmp': No such file or directory
> stop error
Please note that the code compiled correctly; the details of the OPTIONS
file are shown below.
current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
at I have tested but no success:
1-Writing a program for generating a regular mesh without any reduction of
kpoints.
In this way when I run the program with this Klist that I have generate , At
runnig scf the program stops and I see FERMI ERROR!
2-I copied this klist to case.klist_band and ran
.inm_vresp file, edited .in0 file tried
to run one more scf cycle.
Here I encountered a FERMI error in LAPW2.
After some editing in the .in2_st file (wherein I changed efmod to TEMP from
the default TETRA and eval to 0.018 from the default 0.000), I was able to
successfully run the single scf
If your fermi energy is really that high, you may have to increase
"EMAX" in case.in1 (last line), otherwise you do not have enough
eigenvalues to fill in all your electrons.
Ghosh SUDDHASATTWA schrieb:
> Dear Wien2k Users,
>
> I am calculating the ENE of a metastable phase. My approach is the
al division by zero at /work/WIEN2k_12/bashtime2csh.pl_lapw line 42.
bash: lapw1: command not found
bash: fixerror_lapw: command not found
bulk.scf1dn_1: No such file or directory.
FERMI - Error
cp: cannot stat `.in.tmp': No such file or directory
> stop error
Thank you.
_
and
So yes, the lapw2 -fermi step has the -band option propagated.
Despite the ‘FERMI” error reported in lapw2.error, qtl successfully provided
reasonable case.qtl result.
3) It would be good to see other testings. If others show consistent results,
either I made mistakes I was not able to revea
2438 2 0 60
Hello 2439 2 1198992928 60
FERMI - Error
where an error is raised on l. 511, or like this:
Hello 2434 2 54 60
Hello 2435 2 54 60
Hello 2436
wienncm to run some noncollinear-magnetism
calculations. I have compiled the code without any error report, and
the code runs well in serial mode. But if I run the same calculation
in parallel mode, the calculation is always aborted at the lapw2
step, and I got the following error:
FERMI - Error
,
I am doing mBJ calculations for spinpolarized system.I got the
following error after 12 cycles in the last step(runsp_lapw -i 160):
in cycle 12ETEST: .01090522 CTEST: .0915287
LAPW0 END
LAPW0 END
LAPW1 END
LAPW1 END
FERMI - Error
> stop error
After searching in
as
generated.
But it stopped due to an error.
test.scf1_1: No such file or directory.
grep: *scf1*: No such file or directory
FERMI - Error
When I loaded openmpi and ifort as well as icc in the script this error
appeared:
>SLURM_NTASKS_PER_NODE: Undefined variable.
Every time after
9/28/2015 8:01 AM, Paresh Chandra Rout wrote:
>
> Dear all,
> While doing *DOS* calculation in *spin-orbit coupling *case, I encounter
> with an error with message
> running LAPW2 in parallel mode
> *calculating QTL's from parallel vectors*
> *FERMI - Error*
> 0.201u 0.051
>Subject: [Wien] query for -hf with lapw2 for properties
>
>Dear Wien2k Tran Sir and others,
>
>Do we need to put -hf switch with "x lapw2" when calculating the optical and
>doss properties from YS-PBE0?
>Without -hf I got optical and DOSs without any error but when I
ind Regards
On Wed, Apr 16, 2014 at 1:21 AM, Gavin Abo mailto:gs...@crimson.ua.edu>> wrote:
There is usually a more detailed message for 'FERMI - Error'
in one of the *lapw2.error files:
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at
Hello Dear
This is the output in terminal after lapw2
raja at ubuntu://home/raja/work/Cu$ x lapw2 -c -p
running LAPW2 in parallel mode
FERMI - Error
cp: cannot stat `.in.tmp': No such file or directory
** LAPW2 crashed!
0.0u 0.0s 0:00.11 45.4% 0+0k 96+184io 9pf+0w
error: command /home
error.
After running a job in parallel scf GOT THE FOLLOWING ERROR
grep: *scf1*: No such file or directory
cp: cannot stat '.in.tmp': No such file or directory
FERMI - Error
grep: *scf1*: No such file or directory
InBi.scf1_1: No such file or directory.
[1] + Done
pw2 for properties
Dear Wien2k Tran Sir and others,
Do we need to put -hf switch with "x lapw2" when calculating the optical and
doss properties from YS-PBE0?
Without -hf I got optical and DOSs without any error but when I use -hf with
lapw2 I am getting an error:
LAPW1 END
LAPW1 END
LA
I can confirm the problems ofx qtl -so -band
i) it has a problem with the automatic x lapw2 -fermi
ii) it requires case.in1c (even when inversion is present).
The pragmatic way is to i) neglect the lapw2 FERMI error and to ii)
copy case.in1 to case.in1c (as was done by some users). This
istory of
upgrading in 23.2 and 24.1, both says x qtl -band has the switch
added
in lapw2 -fermi step.
2) The :log file records,
Sun Oct 13 22:23:46 CDT 2024> (x) qtl -p -so -band
Sun Oct 13 22:23:46 CDT 2024> (x) lapw2 -p -fermi -so -band
So yes, the lapw2 -fermi step has the -band option
-11-20: Name or service not known
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
FERMI - Error
cp: cannot stat `.in.tmp': No such file or directory
[kcbhamu@gu CuGaO2_993]$
I guess that it is cluster issue but when I saw the node in question, it
looks fine.
Could you please sug
Error in Parallel
LAPW2.
Also in STDOUT , I see the following particular errors. (
...
bash: lapw1: command not found...
.
FERMI - Error
grep: *scf1dn*: No such file or directory
0.381u 0.507s 1:12.66 1.2% 0+0k 1
S. but when i click in DOS on x lapw2 -qtl -c -p
> with option calculate partial charges it gives this error.
> running LAPW2 in parallel mode
> calculating QTL's from parallel vectors
> FERMI - Error
> 0.084u 0.124s 0:00.32 62.5% 0+0k 0+0io 0pf+0w
> (standard_in)
[admin at zumbi gaas]$ run_lapw -p LAPW0 END gaas.scf1_1:
FNo such file or directory FERMI - Error cp: impossible to get state of
".in.tmp": No such file or directory rm: wasn't possible to remove
".in.tmp":No such file or directory rm: wasn'
.in0 file
tried to run one more scf cycle.
Here I encountered a FERMI error in LAPW2.
After some editing in the .in2_st file (wherein I changed efmod to TEMP
from the default TETRA and eval to 0.018 from the default 0.000), I was
able to successfully run the single scf cycle again.
Whatever was
s the same error.
It seems this error message does not affect anything. The case.qtl file
is created, and I can use "spaghetti" and "plot bandstructure" to plot
the "fat bands" in w2web and everything looks fine.
Can I ignore the error?
bash-5.1$ x qtl -up -so
F
MBER OF STATES AT THE UPPER BOUND : 68.87432
>>> 'FERMI' - ADD 68.20313
>>> 'FERMI' - SOS 0..........000
>>> 'FERMI' - NOS **
>>>
&g
rmi
ii) it requires case.in1c (even when inversion is present).
The pragmatic way is to i) neglect the lapw2 FERMI error and to ii)
copy case.in1 to case.in1c (as was done by some users). This produces
correct results.
The proper way is to edit and modify x_lapw.
Search for qtl: You shou
values in different Ipfac value.It is an
alloyed structure. For parent structure, I did not see any error up to 1E22
(1E18 to 1E22) doping level while in alloyed structure I faced Fermi error at
4E21 doping level.
The error message might be due to the alloying element. I do not have much
essage
running LAPW2 in parallel mode
*calculating QTL's from parallel vectors*
*FERMI - Error*
0.201u 0.051s 0:00.39 64.1%0+0k 0+8io 0pf+0w
I ran all the command prompt systematically but for
*x lapw2 -p -up -so -qtl * case I am face the above error.
Is there any mis
pl_lapw .stdout1_$loop > .temp1_$loop; grep \%
.temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr
" )
MnO.scf1_1: No existe el fichero o el directorio. *** file and directory do
not exist
--
grep: *scf1*: No existe el fichero o el directo
t;From: chin Sabsu
>>Reply-To: A Mailing list for WIEN2k users
>>To: A. Mailing List for WIEN2k Users
>>Subject: [Wien] query for -hf with lapw2 for properties
>>
>>Dear Wien2k Tran Sir and others,
>>
>>Do we need to put -hf switch with "x lapw2" when calc
Respected Sir, As per Your suggestion I have done the single process with
one iteration successfully encountered no issue in all the nodes. However
in parallel running facing the same error
grep: *scf1*: No such file or directory
cp: cannot stat '.in.tmp': No such file or directory
FER
so -band (which rewrites case.qtl based on the axes in case.inq)
Due to running band structure after SCF and the lapw2 -fermi included in x
qtl, it would report a FERMI error saying number of k points inconsistent
when reading kgen and asking to check IN1 and KGEN files. This issue has
been discussed before
no0:4
> residue:zumbi
>
> The system is formed by two identical machines with: Intel Quad-Core
> processor, 8GB RAM Memory, Oracle Grid Engine,MPICH2 1.4 with MPD, Ifort 11.1
> with MKL and FFTW,
> BLAS,BLACS,Lapack and Scalapack libraries.
> The Zumbi node is the main node
' (RSA) to the list of
known hosts.^M
bash: lapw1: command not found
bash: fixerror_lapw: command not found
bulk.scf1up_1: No such file or directory.
Illegal division by zero at /work/WIEN2k_12/bashtime2csh.pl_lapw line 42.
bash: lapw1: command not found
bash: fixerror_lapw: co
ulation in *spin-orbit coupling *case, I
>>> encounter with an error with message
>>> running LAPW2 in parallel mode
>>> *calculating QTL's from parallel vectors*
>>> *FERMI - Error*
>>> 0.201u 0.051s 0:00.39 64.1%0+0k 0+8io 0pf+0w
>
ine but my MPI jobs always crash in the
first SCF cycle. I get the following message in the log file:
LAPW0 END
PuO2_bulk.scf1up_1: No such file or directory.
grep: *scf1up*: No such file or directory
PuO2_bulk.scf1dn_1: No such file or directory.
grep: *scf1dn*: No such file or directory
FERMI
states). But since wien2k is restricted to one local
basis for each atom, I can not increase anymore. As a result, WIEN2k gave me
FERMI - Error. The program stops at LAPW2, with uplapw2.error as
Error in LAPW2
'FERMI' - EFERMI OUT OF ENERGY RANGE
'FERMI' - STOP IN EFI
'FERMI
left, they will be distributed to the residual-machine_name.
#
1:vlsi1
1:vlsi2
1:vlsi3
1:vlsi4
granularity:1
extrafine:1
#
and getting the following error
grep: *scf1*: No such file or directory
cp: cannot stat '.in.tmp': No such file or directory
FERMI - Error
grep: *scf1*: No such file
i/v19.2/lapw0
/home/users/mollabashi/v19.2/lapw0_mpi
But the error is still exists:
bash: lapw0: command not found
When I used your script in (faq page), one time the .machines file was
generated.
But it stopped due to an error.
test.scf1_1: No such file or directory.
grep: *scf1*: No such file o
On Wed, Apr 16, 2014 at 1:21 AM, Gavin Abo
mailto:gs...@crimson.ua.edu>
<mailto:gs...@crimson.ua.edu
<mailto:gs...@crimson.ua.edu>>> wrote:
There is usually a more detailed message for 'FERMI
- Error'
ives this error.
>running LAPW2 in parallel mode
calculating QTL's from parallel vectors
FERMI - Error
0.084u 0.124s 0:00.32 62.5% 0+0k 0+0io 0pf+0w
(standard_in) 1: parse error
(standard_in) 1: parse error
(standard_in) 1: parse error
(standard_in) 1: parse error
(standard_in) 1: parse e
me2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep
> \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print
> stderr " )
> MnO.scf1_1: No existe el fichero o el directorio. *** file and directory
> do not exist
> --
BOUND :
>> 0.94772
>> 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND :
>> 68.87432
>> 'FERMI' - ADD 68.20313
>> 'FERMI' - SOS
>>
Fermi error
message when I work on the ground state calculation or fewer states occupied in
conduction bands. 3d-lo is not needed in the beginning. It is when I have more
states occupied in the conduction band range, where this error message appears.
Here is my
case.weightdn
1st k point
sue in all the nodes.
However in parallel running facing the same error
grep: *scf1*: No such file or directory
cp: cannot stat '.in.tmp': No such file or directory
FERMI - Error
grep: *scf1*: No such file or directory
Parallel.scf1_1: No such file or directory.
bash: fixerror_lapw:
used by LAPW2.
>
> Best Regards
>
> Xavier
>
>
> On 04/09/2012 10:09 AM, arqum hashmi wrote:
>> Dear wien 2k users ,
>>
>> i am doing non spin polarized calculation and i want to calculate
>> partial charges in DOS. but when i click in DOS on x
) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \%
.temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr
" )
MnO.scf1_1: No existe el fichero o el directorio. *** file and directory do
not exist
--
grep: *scf1*: No existe el f
so -band -qtl (on the unmodified highest symmetry loc rot
matrix)
x qtl -p -so -band (which rewrites case.qtl based on the axes in case.inq)
Due to running band structure after SCF and the lapw2 -fermi included in
x qtl, it would report a FERMI error saying number of k points
inconsistent when
ent.
Best,
Lukasz
On 2024-10-15 15:56, Peter Blaha wrote:
I can confirm the problems of x qtl -so -band
i) it has a problem with the automatic x lapw2 -fermi
ii) it requires case.in1c (even when inversion is present).
The pragmatic way is to i) neglect the lapw2 FERMI error and to ii)
copy
: command not found
*** *similar more lines**
bash: 0: command not found
bash: 0: command not found
bash: 0: command not found
gga.scf1_1: No such file or directory.
grep: *scf1*: No such file or directory
FERMI - Error
cp: cannot stat `.in.tmp': No such file or dire
lculation in
> parallel mode, the calculation is always aborted at the lapw2 step, and I
> got the following error:
>
> FERMI - Error
> cp: cannot stat `.in.tmp': No such file or directory
> rm: cannot remove `.in.tmp': No such file or directory
> rm: cannot remove `.
And there is also a std.err file which gives a message as
LAPWSO END
LAPWSO END
LAPWSO END
LAPWSO END
LAPWSO END
LAPWSO END
LAPWSO END
LAPWSO END
cat: case.normsoup_21: No such file or directory
cat: case.normsodn_21: No such file or directory
FERMI - Error
Paresh Chandra Rout
Postdoctoral
NMR
code), but they have to be sufficiently separated in energy .
As a result, WIEN2k gave me
FERMI - Error. The program stops at LAPW2, with uplapw2.error as
Error in LAPW2
'FERMI' - EFERMI OUT OF ENERGY RANGE
'FERMI' - STOP IN EFI
'FERMI' - ENERGY OF LOWER BO
13 22:23:46 CDT 2024> (x) qtl -p -so -band
Sun Oct 13 22:23:46 CDT 2024> (x) lapw2 -p -fermi -so -band
So yes, the lapw2 -fermi step has the -band option propagated.
Despite the ‘FERMI” error reported in lapw2.error, qtl successfully
provided reasonable case.qtl result.
3) It would be good
gle process
> > with one iteration successfully encountered no issue in all the nodes.
> > However in parallel running facing the same error
> >
> > grep: *scf1*: No such file or directory
> > cp: cannot stat '.in.tmp': No such file or directory
> >
communicator
real0m0.050s
user0m0.010s
sys0m0.038s
test.scf1_1: No such file or directory.
FERMI - Error
cp: cannot stat `.in.tmp': No such file or directory
rm: cannot remove `.in.tmp': No such file or directory
rm: cannot remove `.in.tmp1': No such file or directory
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