date:20161227

Re: [Wien] maximum number of inequivalent k-points in case.outputkgen

2016-12-27 Thread Arena Konta



Dear Dr. Kroeker

I increased the NKP parameter in the param.inc file  (NKP  = 2), then 
rebuild wn_readbands and still the same error in program

Thanks in advance,
Arena
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[Wien] L2main - QTL-B Error

2016-12-27 Thread Rajneesh Chaurasiya

Dear Wien2k User,

I initialized the 2D monolayer at different K points 4*4*1, 5*5*1, 6*6*1,
and 7*7*1 and also varied the energy parameter 0.3 to 1.1 but when i gave
the k points 8*8*1 then it gives the *L2main - QTL-B Error. *So i changed
the E parameter from 0.3 to 1.1 and also the RKmax value varied from 7 to 6
but i could not initialize. so please give me idea why *L2main - QTL-B
Error *is occuring by increasing the number of Kpoints how we can resolve
this problem.
-- 
Thanks & Regards
Rajneesh Chaurasiya
Research Scholar
IIT Jodhpur, India
Mob. No. +91-9584499697
  +91-7610950803
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Re: [Wien] Compilation error with libxc

2016-12-27 Thread Peter Blaha




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]
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]

Re: [Wien] L2main - QTL-B Error

2016-12-27 Thread Peter Blaha


In most cases where QL-B occurs, the case.struct file is wrong.

There are some cases (samll RMTs), where the default input can give 
problems.
I have described how to analyse qtl-b errors several times in the 
mailing list.


Just the message: qtl-b errors occur, please help; gives us no information.

And yes, the problems can occur only on certain k-meshes.

Am 27.12.2016 um 11:51 schrieb Rajneesh Chaurasiya:


Dear Wien2k User,

I initialized the 2D monolayer at different K points 4*4*1, 5*5*1,
6*6*1, and 7*7*1 and also varied the energy parameter 0.3 to 1.1 but
when i gave the k points 8*8*1 then it gives the *L2main - QTL-B Error.
*So i changed the E parameter from 0.3 to 1.1 and also the RKmax value
varied from 7 to 6 but i could not initialize. so please give me idea
why *L2main - QTL-B Error *is occuring by increasing the number of
Kpoints how we can resolve this problem.
--
Thanks & Regards
Rajneesh Chaurasiya
Research Scholar
IIT Jodhpur, India
Mob. No. +91-9584499697
  +91-7610950803


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--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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Re: [Wien] mpi compilation problem

2016-12-27 Thread Peter Blaha


The attached hmsec.F for lapwso contains the old and new Scalapack routines.

Add -Dold_scalapack to the parallel compiler options.

Please note: There are cases, where the old Scalapack diagonalization fails.



On 12/23/2016 03:47 PM, cesar wrote:

Hi,

I'm having a problem to get WIEN2k_16 installed.

I can compile wien2k_14.2 perfectly but wien2k_16 is impossible (LIBXC
and ELPA will not be included for now).

The problem seems related with mpi versions for lapw1 and lapwso :

seclr4.o: In function `seclr4_':
seclr4_tmp_.F:(.text+0x981): undefined reference to `pdsyevr_'
seclr4_tmp_.F:(.text+0x1330): undefined reference to `pdsyevr_'
make[1]: *** [lapw1_mpi] Error 1
make[1]: Leaving directory `/home/wien2k/wien2k_16/SRC_lapw1'
make: *** [rp] Error 2


hmsec.o: In function `hmsec_':
hmsec.F:(.text+0x332c): undefined reference to `pzheevr_'
hmsec.F:(.text+0x3aa5): undefined reference to `pzheevr_'
make[1]: *** [lapwso_mpi] Error 1
make[1]: Leaving directory `/home/wien2k/wien2k_16/SRC_lapwso'
make: *** [para] Error 2


I'm using the old : openmpi 1.6 and composerxe-2011.2.137.

For now, I don't like so much to the idea of updating ...
Are there any other  way to get the wien2k 16 ?

Thanks in advance.
César
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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
--


hmsec.F.gz
Description: GNU Zip compressed data
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[Wien] Optic error

2016-12-27 Thread GOUTAM KUMAR GUPTA

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  -5.003.00

 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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[Wien] maximum number of inequivalent k-points in case.outputkgen

2016-12-27 Thread Arena Konta

Dear Prof. Blaha and Dr. Kroeker

Thank you for your prompt responses and attached file. As suggested Dr. 
Kroeker, I increased the numbers in arbmsh.f. The stars  disappeared in 
outputkgen files. I also used the wien2k files attached by prof. Blaha and it 
works properly. However, I still have problems with xcrysden. When I increased 
both MAX_NKPT=99 and MAX_IRNKP= 2 in original wn_readbakgen.f file and 
I get ERROR: while executing wn_readbands program: Error Message: STOP NKP TOO 
SMALL. It seems this error I get when the Wien2k No. Of INEQIVALEN K-points is 
above  (in my case, for 200 000 k-points, I get 13776  No. Of INEQUIVALENT 
K-POINTS and the xcrysden ERROR, but for 140 000 kpoints with 9324 INEQUIVALENT 
k-points there everything is working properly). For the file attached by prof. 
Blaha, I get errors during compilation (without any changes inside):

gfortran -O2 -c wn_readbakgen.f
wn_readbakgen.f:110.33:

read(line,'(43x,i7,err=111)') nkpt  
 1
Error: Positive width required in format specifier E at (1)
wn_readbakgen.f:111.72:

goto 112
1
Error: Label 112 referenced at (1) is never defined
make[1]: *** [wn_readbakgen.o] Error 1

Thanks in advance,

Arena, Moscow




Re: [Wien] maximum number of inequivalent k-points in case.outputkgen

Peter Blaha Wed, 21 Dec 2016 03:34:38 -0800
I attach a few subroutines for SRC_kgen, which have been changed for larger 
formats. They should now not produce "***" up to 100 k-points.


The problem is, that for 1 000 000 k-points, you also have to change 
wn_readbakgen.f in xcrysden. (Or you do not change the "6000 format line" in 
reduz.f ( and stay at max 99 k-points.)


When it works, please let me know.


On 12/20/2016 06:52 PM, Arena Konta wrote:

Dear win2k-user,

I am running wien version 14.2 and have similar problem to that observed in 
thread 

http://wien.zeus.theochem.tuwien.ac.narkive.com/pXOQN5tX/maximum-number-of-k-points
 - the answer does not work for me. I also try to do calculation a Fermi 
surface with a very dense k-mesh (above 10, Spacegroup: 129_P4/nmm), 
e.g.: 
x kgen 12 or using xcrysden

In my case.outputkgen file, the maximum number of inequivalent k-points can 
only be lower than . When the number of k points is larger, it gives 
* 
in the rows, as shown below:

case.outputkgen
9997(  0.234479  0.456618  0.00)9998 (  0.234479  0.456618  0.012504)
 (  0.234479  0.456618  0.025008) (  0.234479  0.456618  0.037512)
 (  0.234479  0.456618  0.050016) (  0.234479  0.456618  0.062520)
 (  0.234479  0.456618  0.075024) (  0.234479  0.456618  0.087528)
 (  0.234479  0.456618  0.100032) (  0.234479  0.456618  0.112536)
 (  0.234479  0.456618  0.125040) (  0.234479  0.456618  0.137544)
 (  0.234479  0.456618  0.150048) (  0.234479  0.456618  0.162553)

in the reduz.f file i have 100 format(i6,4x,3i4,i8,2f10.5), so everything 
seems 
to be ok. I checked this out using gfortran and ifort compilation on two 
different machine type and still the issue persists. Can you help me?


Regards,

Arena, Moscow
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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
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--

Attachment: kgen-update.tar.gz
Description: GNU Zip compressed data

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Re: [Wien] maximum number of inequivalent k-points in case.outputkgen

2016-12-27 Thread Martin Kroeker

To get around the error in xcrysden, you need to increase the NKP
parameter in the param.inc file that comes with the parts of SRC_spaghetti
included with xcrysden (xcrysden-1.5.60/F/SRC_spaghetti/param.inc) and
rebuild wn_readbands

-- 
Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg

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Re: [Wien] mpi compilation problem

2016-12-27 Thread César

Hi,

Thank you in advance. 

I will check your solución as soon as i could but I am pretty sure it will be 
fine. 

Seems like the new mkl does not installs cluster libs under a non-commertial 
license. 

For now, I ve got no errors during the compilation by using the static 
libscalapak.a from netlib scalapac (2.0.2) and called from the same directory 
as the old mkl scalapack. But, I m affraid this lib is not as highly optimized 
as the mkl one . 




Enviado desde mi iPhone

> El 27 dic 2016, a las 15:17, Peter Blaha  
> escribió:
> 
> The attached hmsec.F for lapwso contains the old and new Scalapack routines.
> 
> Add -Dold_scalapack to the parallel compiler options.
> 
> Please note: There are cases, where the old Scalapack diagonalization fails.
> 
> 
> 
>> On 12/23/2016 03:47 PM, cesar wrote:
>> Hi,
>> 
>> I'm having a problem to get WIEN2k_16 installed.
>> 
>> I can compile wien2k_14.2 perfectly but wien2k_16 is impossible (LIBXC
>> and ELPA will not be included for now).
>> 
>> The problem seems related with mpi versions for lapw1 and lapwso :
>> 
>> seclr4.o: In function `seclr4_':
>> seclr4_tmp_.F:(.text+0x981): undefined reference to `pdsyevr_'
>> seclr4_tmp_.F:(.text+0x1330): undefined reference to `pdsyevr_'
>> make[1]: *** [lapw1_mpi] Error 1
>> make[1]: Leaving directory `/home/wien2k/wien2k_16/SRC_lapw1'
>> make: *** [rp] Error 2
>> 
>> 
>> hmsec.o: In function `hmsec_':
>> hmsec.F:(.text+0x332c): undefined reference to `pzheevr_'
>> hmsec.F:(.text+0x3aa5): undefined reference to `pzheevr_'
>> make[1]: *** [lapwso_mpi] Error 1
>> make[1]: Leaving directory `/home/wien2k/wien2k_16/SRC_lapwso'
>> make: *** [para] Error 2
>> 
>> 
>> I'm using the old : openmpi 1.6 and composerxe-2011.2.137.
>> 
>> For now, I don't like so much to the idea of updating ...
>> Are there any other  way to get the wien2k 16 ?
>> 
>> Thanks in advance.
>> César
>> ___
>> 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
> 
> -- 
> 
>  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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> SEARCH the MAILING-LIST at:  
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Re: [Wien] maximum number of inequivalent k-points in case.outputkgen

[Wien] L2main - QTL-B Error

Re: [Wien] Compilation error with libxc

Re: [Wien] L2main - QTL-B Error

Re: [Wien] mpi compilation problem

[Wien] Optic error

[Wien] maximum number of inequivalent k-points in case.outputkgen

Re: [Wien] maximum number of inequivalent k-points in case.outputkgen

Re: [Wien] mpi compilation problem

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