[Wien] Compilation error with libxc

2016-12-24 Thread Dr. K. C. Bhamu 
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]
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]
SRC_lapw0/compile.msg:inputpars.F(196): error #6601: In a CASE statement,
the case-value must be a constant expression.   [XC_FAMILY_MGGA]
SRC_lapw0/compile.msg:inputpars.F(196): 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(196): error #6601: In a CASE statement,
the case-value must be a constant expression.   [XC_FAMILY_HYB_MGGA]
SRC_lapw0/compile.msg:inputpars.F(196): 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:/tmp/ifort150RO5.i(813): catastrophic error: Too many
errors, exiting
SRC_lapw0/compile.msg:make[1]: *** [inputpars.o] Error 1
SRC_lapw0/compile.msg:make: *** [seq] Error 2


Check file   compile.msg   in the corresponding SRC_* directory for the
compilation log and more info on any compilation problem.

 Press RETURN to continue

Please suggest me how

[Wien] Requesting Wien2k program

2016-12-24 Thread Sanae Zriouel 
 Dear,


Firstly, I present myself, I am Zriouel sanae doctor at University
Mohammed-V Rabat Morocco, and I am very interesting by your Wien2k program
and I would like to use your Wien2k program. So, I am writing to request a
copy of Wien2k program.


I will adhere to the following conditions upon receipt of the program:


1. All title, ownership and rights to the program or to copies of it remain
with the authors, irrespective of the ownership of the media on which the
program resides.


2. I will not supply a copy of the code to anyone for any reason
whatsoever. This in no way limits my making copies of the code for backup
purposes, or for running on more than one computer system at my institution
(it is a site license for the registered group). I will refer any request
for copies of the program to the authors.


3. I will not incorporate any part of WIEN2k or w2web into any other
program system, without prior written permission of the authors.


4. I will keep intact all copyright notices.


5. I understand that the authors supply WIEN2k and w2web and its
documentation on an “as is” basis without any warranty, and thus with no
additional responsibility or liability. I agree to report any difficulties
encountered in the use of WIEN2k or w2web to the authors.


6. In any publication in the scientific literature I will reference the
program as follows: P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka and
J. Luitz, WIEN2k, An Augmented Plane Wave + Local Orbitals Program for
Calculating Crystal Properties (Karlheinz Schwarz, Techn. Universitat Wien,
Austria), 2001. ISBN 3-9501031-1-2 ¨ Please enter your publications with
WIEN2k on our web-page for “papers”, so that we can easily include them in
the list of WIEN-publications. In addition we like to receive a copy (ps-,
pdf-file or reprint), especially for less common journals. Please send it
to the second author, K. Schwarz.


7. It is understood that modifications of the WIEN2k or the w2web code can
lead to problems where the authors may not be able to help. Please report
useful modifications or major extensions to the authors.


8. I understand that support for running the program can not be provided in
general, except on the basis of a joint project between the authors and the
research partner.


If you will allow me to use your program, please give me your permission to
use the wien2k very soon.

Thank you very much for your help.  I look forward to hearing from you.


Sincerely,
___
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] Requesting Wien2k program

2016-12-24 Thread Sanae Zriouel 
Dear,


Firstly, I present myself, I am Zriouel sanae doctor at University
Mohammed-V Rabat Morocco, and I am very interesting by your Wien2k program
and I would like to use your Wien2k program. So, I am writing to request a
copy of Wien2k program.


I will adhere to the following conditions upon receipt of the program:


1. All title, ownership and rights to the program or to copies of it remain
with the authors, irrespective of the ownership of the media on which the
program resides.


2. I will not supply a copy of the code to anyone for any reason
whatsoever. This in no way limits my making copies of the code for backup
purposes, or for running on more than one computer system at my institution
(it is a site license for the registered group). I will refer any request
for copies of the program to the authors.


3. I will not incorporate any part of WIEN2k or w2web into any other
program system, without prior written permission of the authors.


4. I will keep intact all copyright notices.


5. I understand that the authors supply WIEN2k and w2web and its
documentation on an “as is” basis without any warranty, and thus with no
additional responsibility or liability. I agree to report any difficulties
encountered in the use of WIEN2k or w2web to the authors.


6. In any publication in the scientific literature I will reference the
program as follows: P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka and
J. Luitz, WIEN2k, An Augmented Plane Wave + Local Orbitals Program for
Calculating Crystal Properties (Karlheinz Schwarz, Techn. Universitat Wien,
Austria), 2001. ISBN 3-9501031-1-2 ¨ Please enter your publications with
WIEN2k on our web-page for “papers”, so that we can easily include them in
the list of WIEN-publications. In addition we like to receive a copy (ps-,
pdf-file or reprint), especially for less common journals. Please send it
to the second author, K. Schwarz.


7. It is understood that modifications of the WIEN2k or the w2web code can
lead to problems where the authors may not be able to help. Please report
useful modifications or major extensions to the authors.


8. I understand that support for running the program can not be provided in
general, except on the basis of a joint project between the authors and the
research partner.


If you will allow me to use your program, please give me your permission to
use the wien2k very soon.

Thank you very much for your help.  I look forward to hearing from you.


Sincerely,
___
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

Re: [Wien] Compilation error with libxc

2016-12-24 Thread Nacir GUECHI 
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/  
**
Nacir GUECHI
Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. 
Yahia FARES de Médéa,  Algeria (www.univ-media.dz).Laboratoire d'études des 
surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 
(Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ 

Le Samedi 24 décembre 2016 15h25, Dr. K. C. Bhamu  a 
écrit :
 

 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]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]SRC_lapw0/compile.msg:inputpars.F(196): error 
#6601: In a CASE statement, the case-value must be a constant expression.   
[XC_FAMILY_MGGA]SRC_lapw0/compile.msg:inputpars.F(196): error #6612: In a CASE 
statement, the