Re: [Wien] [Solved] Unmatched from x_lapw

[Dr. K. C. Bhamu]

Thank you Gavin

the "unmatched" message has gone.

Sincerely
Bhamu



On Wed, Dec 28, 2016 at 6:32 PM, Gavin Abo  wrote:

> No, you do not need to recompile.  That is because x_lapw is a C shell [
> https://en.wikipedia.org/wiki/C_shell ] script.
>
> It should be easy to apply x_lapw.patch, for example, in a terminal:
>
> username@computername:~/Desktop$ cd $WIENROOT
> username@computername:~/WIEN2k$ wget https://raw.githubusercontent.
> com/gsabo/WIEN2k-Patches/master/16.1/x_lapw.patch
> ...
> username@computername:~/WIEN2k$ patch -b x_lapw x_lapw.patch
> patching file x_lapw
>
> Yes, x_lapw.patch shows only one change.  No, it doesn't replace "l" by
> "1" in line number 2583.  The original WIEN2k 16.1 x_lapw has three lines,
> lines 2581 through 2583.  The patch removes the bashslash (\) from lines
> 2581 and 2582.  Then, the three lines (2581-2583) are combined into one
> line (2581).
>
> On 12/28/2016 2:02 AM, Dr. K. C. Bhamu wrote:
>
> Thank you Gavin,
>
> I am also getting same message on Ubuntu 16.04.
>
> I see only one change, you replaced "l" by "1" in line number 2583.
> Should we recompile all lapw* after this change?
>
> Sincerely
> Bhamu
>
>
> On Wed, Dec 28, 2016 at 1:44 PM, Gavin Abo  wrote:
>
>> In case others encounter the same problem, an Unmatched ". error appeared in
>> WIEN2k 16.1 during the scf cycles when using run_lapw or run_lapw -p
>> (k-point parallel mode), which appeared just before CORE END on a
>> computer.  The source of the error was tracked down to x_lapw.  An echo is
>> used to create a string that is piped to bc for calculating eferm.  The
>> string is broken over multiple lines with a backslash (\) for an escape or
>> line continuation character.  Something about the particular system that
>> I'm using [Ubuntu 64 bit 14.04 LTS; bc 1.06.95; echo (GNU coreutils) 8.21;
>> csh 20110502-2ub] is not able to translate it as I suspect that it is
>> working fine for others.  After recombining the string into a single line,
>> it was able to calculate the eferm variable value correctly again and the
>> unmatched error went away.
>>
>> If someone else wants to try it out, I put the patch file (x_lapw.patch)
>> at:
>>
>> https://github.com/gsabo/WIEN2k-Patches/tree/master/16.1
>>
>
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[Wien] case.scfdmup': No such file or directory

[Dr. K. C. Bhamu]

Dear Users
When I am running a CuInO2 case.


I finished runsp_c_lapw without any problem (with -sp switch), then I
included case.indm and case.inorb in the pwd and initialized the mbj case.

I am getting the following error;
Previously I was not getting in Wien2k_14.

I am enclosing here struct file.

kcbhamu@Lenovo-B570:~/test_CuInO2/3mbj_u65$ runsp_c_lapw -orb -cc 0.0001
-ec 0.0005
hup: Command not found.
 LAPW0 END
 LAPW0 END
 LAPW1 END
 LAPW2 END
*cp: cannot stat '3mbj_u65.scfdmup': No such file or directory*
 CORE  END
 CORE  END
 MIXER END
 MIXER END
in cycle 2ETEST: 0   CTEST: 0
hup: Command not found.
 LAPW0 END
 LAPW0 END
 ORB   END
 ORB   END
 LAPW1 END
 LAPW2 END
cp: cannot stat '3mbj_u65.scfdmup': No such file or directory


Sincerely
Bhamu


3mbj_u65.struct
Description: Binary data
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Re: [Wien] case.scfdmup': No such file or directory

[Laurence Marks]

I am pretty certain this is not a real error. For runsp_c only one spin is
needed, the other does not matter as it is the same.

---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
Co-Editor, Acta Cryst A


On Dec 28, 2016 07:49, "Dr. K. C. Bhamu"  wrote:

Dear Users
When I am running a CuInO2 case.


I finished runsp_c_lapw without any problem (with -sp switch), then I
included case.indm and case.inorb in the pwd and initialized the mbj case.

I am getting the following error;
Previously I was not getting in Wien2k_14.

I am enclosing here struct file.

kcbhamu@Lenovo-B570:~/test_CuInO2/3mbj_u65$ runsp_c_lapw -orb -cc 0.0001
-ec 0.0005
hup: Command not found.
 LAPW0 END
 LAPW0 END
 LAPW1 END
 LAPW2 END
*cp: cannot stat '3mbj_u65.scfdmup': No such file or directory*
 CORE  END
 CORE  END
 MIXER END
 MIXER END
in cycle 2ETEST: 0   CTEST: 0
hup: Command not found.
 LAPW0 END
 LAPW0 END
 ORB   END
 ORB   END
 LAPW1 END
 LAPW2 END
cp: cannot stat '3mbj_u65.scfdmup': No such file or directory


Sincerely
Bhamu
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Re: [Wien] case.scfdmup': No such file or directory

[Dr. K. C. Bhamu]

Thank You Prof. Marks
I was worrying and wasted much time.
Now, I can proceed for the calculation.


Sincerely



Dr. K. C. Bhamu
(UGC-Dr. D. S. Kothari Postdoc Fellow)
Department of Physics
Goa University, Goa-403 206
India
Mob. No.  +91-9975238952

On Wed, Dec 28, 2016 at 7:29 PM, Laurence Marks 
wrote:

> I am pretty certain this is not a real error. For runsp_c only one spin is
> needed, the other does not matter as it is the same.
>
> ---
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> http://www.numis.northwestern.edu
> Corrosion in 4D http://MURI4D.numis.northwestern.edu
> Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
> Co-Editor, Acta Cryst A
>
>
> On Dec 28, 2016 07:49, "Dr. K. C. Bhamu"  wrote:
>
> Dear Users
> When I am running a CuInO2 case.
>
>
> I finished runsp_c_lapw without any problem (with -sp switch), then I
> included case.indm and case.inorb in the pwd and initialized the mbj case.
>
> I am getting the following error;
> Previously I was not getting in Wien2k_14.
>
> I am enclosing here struct file.
>
> kcbhamu@Lenovo-B570:~/test_CuInO2/3mbj_u65$ runsp_c_lapw -orb -cc 0.0001
> -ec 0.0005
> hup: Command not found.
>  LAPW0 END
>  LAPW0 END
>  LAPW1 END
>  LAPW2 END
> *cp: cannot stat '3mbj_u65.scfdmup': No such file or directory*
>  CORE  END
>  CORE  END
>  MIXER END
>  MIXER END
> in cycle 2ETEST: 0   CTEST: 0
> hup: Command not found.
>  LAPW0 END
>  LAPW0 END
>  ORB   END
>  ORB   END
>  LAPW1 END
>  LAPW2 END
> cp: cannot stat '3mbj_u65.scfdmup': No such file or directory
>
>
> Sincerely
> Bhamu
>
>
>
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Re: [Wien] Optic error

[GOUTAM KUMAR GUPTA]

I am using WIEN2k_13.

On Wed, Dec 28, 2016 at 3:30 PM, Peter Blaha 
wrote:

> Is this with WIEN2k_13 or WIEN2k_16  ??
>
> If it is WIEN2k_16, I'd need your struct file (sent to my private email).
>
> Regards
>
>
> On 12/27/2016 02:46 PM, GOUTAM KUMAR GUPTA wrote:
>
>> Dear all
>>
>> I am trying to simulate Cu2ZnSnS4 structure. I have done the
>> initialization and scf run. Now in property calculation i calculated the
>> DOS. However during optical property calculation i am getting error of
>> "Cannot allocate array - overflow on array size calculation".
>> I have used K points equal to 1000 for optic calculation. I also have
>> tried with lower no of k points i.e 8, 64 etc. but the problem remained
>> same.
>> What i am observing is that Kmin, Kmax in the error is showing 1310722.
>> which i think is not reasonable.
>>
>> For optic calculation i have done
>>
>> x kgen
>> x lapw1
>> x lapw2 -fermi
>> x optic
>>
>> after this i am getting this problem
>>
>> [ambeshst@IITJ_HPC kczgs]$ x optic
>>  emin,emax,nbvalmax  -5.00
>> 3.00 
>>  creating ust
>>  kmin,kmax-1310722-1310722-1310722 1310722 1310722
>>  1310722
>> forrtl: severe (179): Cannot allocate array - overflow on array size
>> calculation.
>> Image  PCRoutineLine
>> Source
>> opticc 004E123A  Unknown   Unknown
>> Unknown
>> opticc 004DFDB5  Unknown   Unknown
>> Unknown
>> opticc 00491D26  Unknown   Unknown
>> Unknown
>> opticc 00457215  Unknown   Unknown
>> Unknown
>> opticc 0047AA3A  Unknown   Unknown
>> Unknown
>> opticc 0042617A  planew_86
>> planew_tmp.f
>> opticc 004380FC  mom_mat_  588
>> sph-UP_tmp.f
>> opticc 0042064D  MAIN__453
>> opmain.f
>> opticc 0040337C  Unknown   Unknown
>> Unknown
>> libc.so.6  00344221D9C4  Unknown   Unknown
>> Unknown
>> opticc 00403289  Unknown   Unknown
>> Unknown
>> 27.105u 0.040s 0:28.25 96.0%0+0k 0+0io 17pf+0w
>> error: command   /home/IITJHOME/ambeshst/win2k13mpi/opticc optic.def
>> failed
>>
>> I have checked the memory issue but it should not be the case since i am
>> simulating the structure on HPC which has very high memory.
>>
>>
>> Thanks
>> --
>> *Goutam Kumar Gupta*
>> *Mob:8561995547*
>>
>>
>> ___
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>> e...@zeus.theochem.tuwien.ac.at/index.html
>>
>>
> --
>
>   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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>



-- 
*Goutam Kumar Gupta*
*Mob:8561995547*
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[Wien] Unmatched from x_lapw

[Gavin Abo]

In case others encounter the same problem, an Unmatched ". error 
appeared in WIEN2k 16.1 during the scf cycles when using run_lapw or 
run_lapw -p (k-point parallel mode), which appeared just before CORE END 
on a computer.  The source of the error was tracked down to x_lapw.  An 
echo is used to create a string that is piped to bc for calculating 
eferm.  The string is broken over multiple lines with a backslash (\) 
for an escape or line continuation character.  Something about the 
particular system that I'm using [Ubuntu 64 bit 14.04 LTS; bc 1.06.95; 
echo (GNU coreutils) 8.21; csh 20110502-2ub] is not able to translate it 
as I suspect that it is working fine for others.  After recombining the 
string into a single line, it was able to calculate the eferm variable 
value correctly again and the unmatched error went away.


If someone else wants to try it out, I put the patch file (x_lapw.patch) at:

https://github.com/gsabo/WIEN2k-Patches/tree/master/16.1

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Re: [Wien] Unmatched from x_lapw

[Dr. K. C. Bhamu]

Thank you Gavin,

I am also getting same message on Ubuntu 16.04.

I see only one change, you replaced "l" by "1" in line number 2583.
Should we recompile all lapw* after this change?

Sincerely
Bhamu


On Wed, Dec 28, 2016 at 1:44 PM, Gavin Abo  wrote:

> In case others encounter the same problem, an Unmatched ". error appeared in
> WIEN2k 16.1 during the scf cycles when using run_lapw or run_lapw -p
> (k-point parallel mode), which appeared just before CORE END on a
> computer.  The source of the error was tracked down to x_lapw.  An echo is
> used to create a string that is piped to bc for calculating eferm.  The
> string is broken over multiple lines with a backslash (\) for an escape or
> line continuation character.  Something about the particular system that
> I'm using [Ubuntu 64 bit 14.04 LTS; bc 1.06.95; echo (GNU coreutils) 8.21;
> csh 20110502-2ub] is not able to translate it as I suspect that it is
> working fine for others.  After recombining the string into a single line,
> it was able to calculate the eferm variable value correctly again and the
> unmatched error went away.
>
> If someone else wants to try it out, I put the patch file (x_lapw.patch)
> at:
>
> https://github.com/gsabo/WIEN2k-Patches/tree/master/16.1
>
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>
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Re: [Wien] Unmatched from x_lapw

[Gavin Abo]

No, you do not need to recompile.  That is because x_lapw is a C shell [ 
https://en.wikipedia.org/wiki/C_shell ] script.


It should be easy to apply x_lapw.patch, for example, in a terminal:

username@computername:~/Desktop$ cd $WIENROOT
username@computername:~/WIEN2k$ wget 
https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/16.1/x_lapw.patch

...
username@computername:~/WIEN2k$ patch -b x_lapw x_lapw.patch
patching file x_lapw

Yes, x_lapw.patch shows only one change.  No, it doesn't replace "l" by 
"1" in line number 2583.  The original WIEN2k 16.1 x_lapw has three 
lines, lines 2581 through 2583.  The patch removes the bashslash (\) 
from lines 2581 and 2582.  Then, the three lines (2581-2583) are 
combined into one line (2581).


On 12/28/2016 2:02 AM, Dr. K. C. Bhamu wrote:

Thank you Gavin,

I am also getting same message on Ubuntu 16.04.

I see only one change, you replaced "l" by "1" in line number 2583.
Should we recompile all lapw* after this change?

Sincerely
Bhamu


On Wed, Dec 28, 2016 at 1:44 PM, Gavin Abo > wrote:


In case others encounter the same problem, an Unmatched ". error
appeared in WIEN2k 16.1 during the scf cycles when using run_lapw
or run_lapw -p (k-point parallel mode), which appeared just before
CORE END on a computer.  The source of the error was tracked down
to x_lapw.  An echo is used to create a string that is piped to bc
for calculating eferm.  The string is broken over multiple lines
with a backslash (\) for an escape or line continuation
character.  Something about the particular system that I'm using
[Ubuntu 64 bit 14.04 LTS; bc 1.06.95; echo (GNU coreutils) 8.21;
csh 20110502-2ub] is not able to translate it as I suspect that it
is working fine for others.  After recombining the string into a
single line, it was able to calculate the eferm variable value
correctly again and the unmatched error went away.

If someone else wants to try it out, I put the patch file
(x_lapw.patch) at:

https://github.com/gsabo/WIEN2k-Patches/tree/master/16.1


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Re: [Wien] Compilation error with libxc

[Dr. K. C. Bhamu]

Thank you Prof, Peter

I put FC=ifort when libxc was installed.

The below reply may hel me but, its mixed so could not get it. Please help
to keep it in parts (the blue one),

try with this: i compiled wien2k_16.1 and it worked parfactly.
install_libxc3.00sudoapt-get install *autoconfsudoapt-get install
libtoolautoreconf-i.*/configureFC=ifort CC=iccmake,make check, (make checl |tee
results)sudomake installPath :/opt/etsf/lib/

Sincerely

Bhamu





On Tue, Dec 27, 2016 at 3:15 PM, Peter Blaha 
wrote:

>
>
> On 12/24/2016 03:24 PM, Dr. K. C. Bhamu wrote:
>
>> Dear Users,
>> I compiled Wien2k_16.1 without any error on latest 64 bit Ubuntu OS on
>> Lenovo laptop with ifort+cc (2015).
>>
>> If I install with LIBXC, I am getting below error(compile.msg file is
>> attached here):
>>
>> Compile time errors (if any) were:
>> SRC_lapw0/compile.msg:inputpars.F(6): error #7013: This module file was
>> not generated by any release of this compiler.   [XC_F03_LIB_M]
>>
>
>
> When you install the libxc you probably have to tell him, that your
> fortran compiler is ifort (and not gfortran).
>
>
>
>
>
> SRC_lapw0/compile.msg:inputpars.F(17): error #6457: This derived type
>> name has not been declared.   [XC_F03_FUNC_T]
>> SRC_lapw0/compile.msg:inputpars.F(18): error #6457: This derived type
>> name has not been declared.   [XC_F03_FUNC_INFO_T]
>> SRC_lapw0/compile.msg:inputpars.F(161): error #6404: This name does not
>> have a type, and must have an explicit type.   [XC_FUNC]
>> SRC_lapw0/compile.msg:inputpars.F(161): error #6404: This name does not
>> have a type, and must have an explicit type.   [XC_UNPOLARIZED]
>> SRC_lapw0/compile.msg:inputpars.F(162): error #6404: This name does not
>> have a type, and must have an explicit type.   [XC_INFO]
>> SRC_lapw0/compile.msg:inputpars.F(162): error #6404: This name does not
>> have a type, and must have an explicit type.   [XC_F03_FUNC_GET_INFO]
>> SRC_lapw0/compile.msg:inputpars.F(163): error #6404: This name does not
>> have a type, and must have an explicit type.
>>  [XC_F03_FUNC_INFO_GET_FAMILY]
>> SRC_lapw0/compile.msg:inputpars.F(163): error #6608: In a CASE
>> statement, the case-expr must be of type INTEGER, CHARACTER, or LOGICAL.
>>   [XC_F03_FUNC_INFO_GET_FAMILY]
>> SRC_lapw0/compile.msg:inputpars.F(164): error #6404: This name does not
>> have a type, and must have an explicit type.   [XC_FAMILY_MGGA]
>> SRC_lapw0/compile.msg:inputpars.F(164): error #6601: In a CASE
>> statement, the case-value must be a constant expression.
>>  [XC_FAMILY_MGGA]
>> SRC_lapw0/compile.msg:inputpars.F(164): error #6612: In a CASE
>> statement, the case-value must be of type INTEGER, CHARACTER, or
>> LOGICAL.   [XC_FAMILY_MGGA]
>> SRC_lapw0/compile.msg:inputpars.F(164): error #6404: This name does not
>> have a type, and must have an explicit type.   [XC_FAMILY_HYB_MGGA]
>> SRC_lapw0/compile.msg:inputpars.F(164): error #6601: In a CASE
>> statement, the case-value must be a constant expression.
>> [XC_FAMILY_HYB_MGGA]
>> SRC_lapw0/compile.msg:inputpars.F(164): error #6612: In a CASE
>> statement, the case-value must be of type INTEGER, CHARACTER, or
>> LOGICAL.   [XC_FAMILY_HYB_MGGA]
>> SRC_lapw0/compile.msg:inputpars.F(173): error #6608: In a CASE
>> statement, the case-expr must be of type INTEGER, CHARACTER, or LOGICAL.
>>   [XC_F03_FUNC_INFO_GET_FAMILY]
>> SRC_lapw0/compile.msg:inputpars.F(174): error #6601: In a CASE
>> statement, the case-value must be a constant expression.
>>  [XC_FAMILY_MGGA]
>> SRC_lapw0/compile.msg:inputpars.F(174): error #6612: In a CASE
>> statement, the case-value must be of type INTEGER, CHARACTER, or
>> LOGICAL.   [XC_FAMILY_MGGA]
>> SRC_lapw0/compile.msg:inputpars.F(174): error #6601: In a CASE
>> statement, the case-value must be a constant expression.
>> [XC_FAMILY_HYB_MGGA]
>> SRC_lapw0/compile.msg:inputpars.F(174): error #6612: In a CASE
>> statement, the case-value must be of type INTEGER, CHARACTER, or
>> LOGICAL.   [XC_FAMILY_HYB_MGGA]
>> SRC_lapw0/compile.msg:inputpars.F(189): error #6608: In a CASE
>> statement, the case-expr must be of type INTEGER, CHARACTER, or LOGICAL.
>>   [XC_F03_FUNC_INFO_GET_FAMILY]
>> SRC_lapw0/compile.msg:inputpars.F(190): error #6601: In a CASE
>> statement, the case-value must be a constant expression.
>>  [XC_FAMILY_MGGA]
>> SRC_lapw0/compile.msg:inputpars.F(190): error #6612: In a CASE
>> statement, the case-value must be of type INTEGER, CHARACTER, or
>> LOGICAL.   [XC_FAMILY_MGGA]
>> SRC_lapw0/compile.msg:inputpars.F(190): error #6601: In a CASE
>> statement, the case-value must be a constant expression.
>> [XC_FAMILY_HYB_MGGA]
>> SRC_lapw0/compile.msg:inputpars.F(190): error #6612: In a CASE
>> statement, the case-value must be of type INTEGER, CHARACTER, or
>> LOGICAL.   [XC_FAMILY_HYB_MGGA]
>> SRC_lapw0/compile.msg:inputpars.F(195): error #6608: In a CASE
>> statement, the case-expr must be of type INTEGER, CHARACTER, or LOGICAL.
>>   [XC_F03_FUNC_INFO_GET_FAMILY]
>> 

Re: [Wien] Optic error

[Peter Blaha]

Is this with WIEN2k_13 or WIEN2k_16  ??

If it is WIEN2k_16, I'd need your struct file (sent to my private email).

Regards

On 12/27/2016 02:46 PM, GOUTAM KUMAR GUPTA wrote:

Dear all

I am trying to simulate Cu2ZnSnS4 structure. I have done the
initialization and scf run. Now in property calculation i calculated the
DOS. However during optical property calculation i am getting error of
"Cannot allocate array - overflow on array size calculation".
I have used K points equal to 1000 for optic calculation. I also have
tried with lower no of k points i.e 8, 64 etc. but the problem remained
same.
What i am observing is that Kmin, Kmax in the error is showing 1310722.
which i think is not reasonable.

For optic calculation i have done

x kgen
x lapw1
x lapw2 -fermi
x optic

after this i am getting this problem

[ambeshst@IITJ_HPC kczgs]$ x optic
 emin,emax,nbvalmax  -5.00
3.00 
 creating ust
 kmin,kmax-1310722-1310722-1310722 1310722 1310722
 1310722
forrtl: severe (179): Cannot allocate array - overflow on array size
calculation.
Image  PCRoutineLine
Source
opticc 004E123A  Unknown   Unknown  Unknown
opticc 004DFDB5  Unknown   Unknown  Unknown
opticc 00491D26  Unknown   Unknown  Unknown
opticc 00457215  Unknown   Unknown  Unknown
opticc 0047AA3A  Unknown   Unknown  Unknown
opticc 0042617A  planew_86
planew_tmp.f
opticc 004380FC  mom_mat_  588
sph-UP_tmp.f
opticc 0042064D  MAIN__453  opmain.f
opticc 0040337C  Unknown   Unknown  Unknown
libc.so.6  00344221D9C4  Unknown   Unknown  Unknown
opticc 00403289  Unknown   Unknown  Unknown
27.105u 0.040s 0:28.25 96.0%0+0k 0+0io 17pf+0w
error: command   /home/IITJHOME/ambeshst/win2k13mpi/opticc optic.def
failed

I have checked the memory issue but it should not be the case since i am
simulating the structure on HPC which has very high memory.


Thanks
--
*Goutam Kumar Gupta*
*Mob:8561995547*


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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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