subject:"\[Wien\] PBEsol"

Re: [Wien] PBESol is not generating atomic configuration for Li

2019-05-18 Thread Dr. K. C. Bhamu

Thanks Dr. Tran

Regards
Bhamu

On Sat, May 18, 2019, 2:11 PM  wrote:

> Hi,
>
> I can reproduce this problem for LiH, which strangely occurs
> only with PBESOl. We will look into this problem. Meanwhile,
> do init_lapw with PBE and then replace XC_PBE by XC_PBESOL
> in case.in0 before run_lapw.
>
> F. Tran
>
> On Saturday 2019-05-18 10:12, Dr. K. C. Bhamu wrote:
>
> >Date: Sat, 18 May 2019 10:12:58
> >From: Dr. K. C. Bhamu 
> >Reply-To: A Mailing list for WIEN2k users <
> wien@zeus.theochem.tuwien.ac.at>
> >To: A Mailing list for WIEN2k users 
> >Subject: [Wien] PBESol is not generating atomic configuration for Li
> >
> >Dear Wien2k users,
> >
> >I am initializing a case containing Li and H.
> >The initialization and scf goes well for GGA/LDA/PBE but for PBESol I am
> not getting any atomic configuration and it is empty on terminal.
> >The error is
> >Atomic configuration for atom: Li2   Z=   3.00
> > >>> nothing is written here!! while in case of other
> approaches atomic configuration is written for 1s and 2s states
> >
> >ERROR !!! nstop,iter,tets,test 362 4 9.99974752427E-007
> >You have to change your atomic configuration in pbe.inst
> > atom 1 has a large sphere , consider setting HDLOs and/or larger LVNS
> > atom 2 has a large sphere , consider setting HDLOs and/or larger LVNS
> >>   inputfiles prepared(13:39:37)
> > inputfiles prepared
> > next is kgen
> >  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
> > length of reciprocal lattice vectors:   0.827   0.827   0.827  10.000
> 10.000  10.000
> >  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
> >  35  k-points generated, ndiv=  10  10
> 10
> >KGEN ENDS
> > next is dstart
> >>   dstart  -p(13:39:37) running dstart in single mode
> >forrtl: severe (24): end-of-file during read, unit 81, file
> /home/kcbhamu/pbe/pbe.rsp
> >Image  PCRoutineLine
> Source
> >dstart 004232C7  Unknown   Unknown
> Unknown
> >dstart 00444603  Unknown   Unknown
> Unknown
> >dstart 0040B1EB  init_ 158  init.F
> >dstart 004096CB  MAIN__ 19
> dstart.F
> >dstart 00402FDE  Unknown   Unknown
> Unknown
> >libc.so.6  1510F641CB97  Unknown   Unknown
> Unknown
> >dstart 00402EEA  Unknown   Unknown
> Unknown
> >0.0u 0.0s 0:00.06 16.6% 0+0k 96+24io 0pf+0w
> >error: command   /home/kcbhamu/soft/WIEN2k_18.2/dstartpara dstart.def
> failed
> > n stop error n
> >
> >
> >Any hint or help will be appreciated.
> >
> >
> >regards
> >Bhamu
> >
> >
> >___
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Re: [Wien] PBESol is not generating atomic configuration for Li

2019-05-18 Thread tran


Hi,

I can reproduce this problem for LiH, which strangely occurs
only with PBESOl. We will look into this problem. Meanwhile,
do init_lapw with PBE and then replace XC_PBE by XC_PBESOL
in case.in0 before run_lapw.

F. Tran

On Saturday 2019-05-18 10:12, Dr. K. C. Bhamu wrote:


Date: Sat, 18 May 2019 10:12:58
From: Dr. K. C. Bhamu 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: [Wien] PBESol is not generating atomic configuration for Li

Dear Wien2k users,

I am initializing a case containing Li and H.
The initialization and scf goes well for GGA/LDA/PBE but for PBESol I am not 
getting any atomic configuration and it is empty on terminal.
The error is
Atomic configuration for atom: Li2   Z=   3.00
 >>> nothing is written here!! while in case of other approaches 
atomic configuration is written for 1s and 2s states

ERROR !!! nstop,iter,tets,test 362 4 9.99974752427E-007
You have to change your atomic configuration in pbe.inst
 atom 1 has a large sphere , consider setting HDLOs and/or larger LVNS
 atom 2 has a large sphere , consider setting HDLOs and/or larger LVNS

   inputfiles prepared    (13:39:37) 

 inputfiles prepared
 next is kgen
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 length of reciprocal lattice vectors:   0.827   0.827   0.827  10.000  10.000  
10.000
  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
  35  k-points generated, ndiv=  10  10  10
KGEN ENDS
 next is dstart

   dstart  -p    (13:39:37) running dstart in single mode

forrtl: severe (24): end-of-file during read, unit 81, file 
/home/kcbhamu/pbe/pbe.rsp
Image  PC    Routine    Line    Source  
  
dstart 004232C7  Unknown   Unknown  Unknown
dstart 00444603  Unknown   Unknown  Unknown
dstart 0040B1EB  init_ 158  init.F
dstart 004096CB  MAIN__ 19  dstart.F
dstart 00402FDE  Unknown   Unknown  Unknown
libc.so.6  1510F641CB97  Unknown   Unknown  Unknown
dstart 00402EEA  Unknown   Unknown  Unknown
0.0u 0.0s 0:00.06 16.6% 0+0k 96+24io 0pf+0w
error: command   /home/kcbhamu/soft/WIEN2k_18.2/dstartpara dstart.def   failed
 n stop error n


Any hint or help will be appreciated.


regards
Bhamu


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[Wien] PBESol is not generating atomic configuration for Li

2019-05-18 Thread Dr. K. C. Bhamu

Dear Wien2k users,

I am initializing a case containing Li and H.
The initialization and scf goes well for GGA/LDA/PBE but for PBESol I am
not getting any atomic configuration and it is empty on terminal.
The error is
Atomic configuration for atom: Li2   Z=   3.00
 >>> nothing is written here!! while in case of other
approaches atomic configuration is written for 1s and 2s states

ERROR !!! nstop,iter,tets,test 362 4 9.99974752427E-007
You have to change your atomic configuration in pbe.inst
 atom 1 has a large sphere , consider setting HDLOs and/or larger LVNS
 atom 2 has a large sphere , consider setting HDLOs and/or larger LVNS
>   inputfiles prepared(13:39:37)
 inputfiles prepared
 next is kgen
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 length of reciprocal lattice vectors:   0.827   0.827   0.827  10.000
10.000  10.000
  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
  35  k-points generated, ndiv=  10  10  10
KGEN ENDS
 next is dstart
>   dstart  -p(13:39:37) running dstart in single mode
forrtl: severe (24): end-of-file during read, unit 81, file
/home/kcbhamu/pbe/pbe.rsp
Image  PCRoutineLine
Source
dstart 004232C7  Unknown   Unknown  Unknown
dstart 00444603  Unknown   Unknown  Unknown
dstart 0040B1EB  init_ 158  init.F
dstart 004096CB  MAIN__ 19  dstart.F
dstart 00402FDE  Unknown   Unknown  Unknown
libc.so.6  1510F641CB97  Unknown   Unknown  Unknown
dstart 00402EEA  Unknown   Unknown  Unknown
0.0u 0.0s 0:00.06 16.6% 0+0k 96+24io 0pf+0w
error: command   /home/kcbhamu/soft/WIEN2k_18.2/dstartpara dstart.def
failed
 n stop error n


Any hint or help will be appreciated.


regards
Bhamu
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Re: [Wien] PBEsol and PBE

2018-04-30 Thread Lyudmila Dobysheva

> 1 Apr 2018, 2:10 +04:00 от Wien2k User :
> I made an optimization of a 
> magnetic compound with the two funtional (GGA-PBE and PBEsol) while 
> keeping the same input parameters  (RMT, RKmax, ... etc).
> Optimization with GGA-PBEsol gave me a antiferromagnetic behavior while that 
> of PBE gave me a ferromagnetic behavior.

Maybe you have found two minimums (?). Try to start from the found solutions 
and continue with the other functional: the AFM in PBE and the FM in PBEsol. I 
think that in both functional you'll obtain two solutions and will be able to 
compare. 

Best wishes,
Lyudmila Dobysheva

Phys-Techn.Inst.
Udmurt Feder Research Center
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[Wien] PBEsol and PBE

2018-04-30 Thread Wien2k User

 Dear WIEN2k users;

I made an optimization of a magnetic compound with the two funtional
(GGA-PBE and PBEsol) while keeping the same input parameters  (RMT, RKmax,
... etc).

Optimization with GGA-PBEsol gave me a antiferromagnetic behavior while
that of PBE gave me a ferromagnetic behavior.

I ask you to explain to me why this difference and which of the two
functional is right.

Thank you in advance.
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[Wien] PBEsol

2015-10-29 Thread Dr Antonio Vanderlei dos Santos

 

Dear
I would like to understand the GGA-PBEsol theory. What better
literature?

-- 
[]'s Dr Antonio Vanderlei dos Santos

 [1]


Links:
--
[1] http://santoangelo.uri.br
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Re: [Wien] PBESol is not generating atomic configuration for Li

Re: [Wien] PBESol is not generating atomic configuration for Li

[Wien] PBESol is not generating atomic configuration for Li

Re: [Wien] PBEsol and PBE

[Wien] PBEsol and PBE

[Wien] PBEsol

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