Re: [Wien] nband should be an integer

2018-01-07 Thread tran 

Execute clean_lapw and delete the files case.weighhf*.

Concerning case.inhf, remove the line where lambda is specified
(and do not modify the source code).


On Sunday 2018-01-07 12:21, 24h Nhảm wrote:


Date: Sun, 7 Jan 2018 12:21:55
From: 24h Nhảm 
Reply-To: A Mailing list for WIEN2k users 
To: Wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] nband should be an integer

Dear Xavier Rocquefelte
I have just modified as you said

...

 read(4,*) screened
 if ((screened .neqv. .true.) .and. (screened .neqv. .false.)) &
   stop 'error in case.inhf: screening should be true or false'
 if (screened .eqv. .true.) then
   read(4,*) smu
   if ((smu .lt. 1d-4) .or. (smu .gt. 5d0)) &
 stop 'error in case.inhf: to avoid numerical instabilities, &
 do not use lambda smaller than 0.0001 or larger than 5'
 elseif (screened .eqv. .false.) then
*read(4,*) smu*
   smu = 0d0
 endif



but got same error. Thank you

==

Dear Tran,

I have just removed line to specify the screening lambda and got error "error in 
read_weight: wrong case.weighhf"

How i can relsove this problem. I can ask you in my case nband = 34 i right? 
Thank you.

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[Wien] nband should be an integer

2018-01-07 Thread 24h Nhảm 
Dear Xavier Rocquefelte


I have just modified as you said

...

  read(4,*) screened
  if ((screened .neqv. .true.) .and. (screened .neqv. .false.)) &
stop 'error in case.inhf: screening should be true or false'
  if (screened .eqv. .true.) then
read(4,*) smu
if ((smu .lt. 1d-4) .or. (smu .gt. 5d0)) &
  stop 'error in case.inhf: to avoid numerical instabilities, &
  do not use lambda smaller than 0.0001 or larger than 5'
  elseif (screened .eqv. .false.) then
*read(4,*) smu*
smu = 0d0
  endif




but got same error. Thank you


==


Dear Tran,

I have just removed line to specify the screening lambda and got error
"error in read_weight: wrong case.weighhf"


How i can relsove this problem. I can ask you in my case nband = 34 i
right? Thank you.
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Re: [Wien] nband should be an integer

2018-01-07 Thread tran 

Hi,

If unscreened functional (i.e., F at the 2nd line of case.inhf) is
chosen, then the line to specify the screening lambda has to be removed.
This is explained at section 7.6.2 of the user's guide.

FT

On Sunday 2018-01-07 11:25, 24h Nhảm wrote:


Date: Sun, 7 Jan 2018 11:25:57
From: 24h Nhảm 
Reply-To: A Mailing list for WIEN2k users 
To: Wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] nband should be an integer


Dear all,
I am trying to do a full Hybrid calculation for ZnSe. 
1. I calculated pbe and save_lapw

2. i executed init_hf_lapw

3. I got nband from scf file (:BAN)
:BAN00018: 18 -0.234925 -0.215645 1.
:BAN00019: 19 -0.217062 -0.211819 1.
:BAN00020: 20 -0.215708 -0.210135 1.
:BAN00021: 21 -0.213675 -0.201748 1.
:BAN00022: 22 -0.213675 -0.191175 1.
:BAN00023: 23 -0.135689 0.023997 1.
:BAN00024: 24 -0.127789 0.179782 1.
:BAN00025: 25 0.008400 0.210094 1.
:BAN00026: 26 0.025266 0.244240 1.
:BAN00027: 27 0.091871 0.244240 1.
:BAN00028: 28 0.128341 0.246515 1.
:BAN00029: 29 0.350172 0.576997 0.
:BAN00030: 30 0.409942 0.595638 0.
:BAN00031: 31 0.583334 0.700133 0.
:BAN00032: 32 0.583334 0.732585 0.
:BAN00033: 33 0.672046 0.873424 0.
Energy to separate low and high energystates: -0.29268

:NOE : NUMBER OF ELECTRONS = 56.000

:FER : F E R M I - ENERGY(TETRAH.M.[1f641.png] )= 0.2465154254
:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5

nband should be at least equal to the number of 
(partially) occupied bands plus one. So i choose nband =34

4. i increase the EMAX from 1.5 to 6.0 in case.in1

K-VECTORS FROM UNIT:4 -9.0 6.0 117 emin / de (emax=Ef+de) / nband

5. In case.inc the print switch has to be ”1” for all atoms such that the core 
orbitals are printed

7 0.00 1 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
1,-1,2 ( N,KAPPA,OCCUP)
2,-1,2 ( N,KAPPA,OCCUP)
2, 1,2 ( N,KAPPA,OCCUP)
2,-2,4 ( N,KAPPA,OCCUP)
3,-1,2 ( N,KAPPA,OCCUP)
3, 1,2 ( N,KAPPA,OCCUP)
3,-2,4 ( N,KAPPA,OCCUP)
7 0.00 1 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
1,-1,2 ( N,KAPPA,OCCUP)
2,-1,2 ( N,KAPPA,OCCUP)
2, 1,2 ( N,KAPPA,OCCUP)
2,-2,4 ( N,KAPPA,OCCUP)
3,-1,2 ( N,KAPPA,OCCUP)
3, 1,2 ( N,KAPPA,OCCUP)
3,-2,4 ( N,KAPPA,OCCUP)
0

6. My file .inhf for PBE0

0.25 alpha
F screened (T) or unscreened (F)
0.165 lambda
34 nband
6 gmax
3 lmaxe
3 lmaxv
1d-3 tolu

8. runsp_lapw -hf and i got error "error in case.inhf: nband should be an 
integer"

Please help me. I don't know where i make mistake. Maybe nband.


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Re: [Wien] nband should be an integer

2018-01-07 Thread Xavier Rocquefelte 

Indeed, it seems that there is an error in the read_input.f file of SRC_hf.

If SCREENED if TRUE everything is fine, but not when SCREENED is FALSE, 
because in this case the program does not read SMU.


Here I did a simple modification (in red) of read_input.f :

...

  read(4,*) screened
  if ((screened .neqv. .true.) .and. (screened .neqv. .false.)) &
stop 'error in case.inhf: screening should be true or false'
  if (screened .eqv. .true.) then
read(4,*) smu
if ((smu .lt. 1d-4) .or. (smu .gt. 5d0)) &
  stop 'error in case.inhf: to avoid numerical instabilities, &
  do not use lambda smaller than 0.0001 or larger than 5'
  elseif (screened .eqv. .false.) then
*read(4,*) smu*
smu = 0d0
  endif



It should solve your problem.

Cheers

Xavier


Le 07/01/2018 à 11:25, 24h Nhảm a écrit :


Dear all,
I am trying to do a full Hybrid calculation for ZnSe.
1. I calculated pbe and save_lapw

2. i executed init_hf_lapw

3. I got nband from scf file (:BAN)
:BAN00018: 18 -0.234925 -0.215645 1.
:BAN00019: 19 -0.217062 -0.211819 1.
:BAN00020: 20 -0.215708 -0.210135 1.
:BAN00021: 21 -0.213675 -0.201748 1.
:BAN00022: 22 -0.213675 -0.191175 1.
:BAN00023: 23 -0.135689 0.023997 1.
:BAN00024: 24 -0.127789 0.179782 1.
:BAN00025: 25 0.008400 0.210094 1.
:BAN00026: 26 0.025266 0.244240 1.
:BAN00027: 27 0.091871 0.244240 1.
:BAN00028: 28 0.128341 0.246515 1.
:BAN00029: 29 0.350172 0.576997 0.
:BAN00030: 30 0.409942 0.595638 0.
:BAN00031: 31 0.583334 0.700133 0.
:BAN00032: 32 0.583334 0.732585 0.
:BAN00033: 33 0.672046 0.873424 0.
Energy to separate low and high energystates: -0.29268

:NOE : NUMBER OF ELECTRONS = 56.000

:FER : F E R M I - ENERGY(TETRAH.M.)= 0.2465154254
:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5

nband should be at least equal to the number of
(partially) occupied bands plus one. So i choose nband =34

4. i increase the EMAX from 1.5 to 6.0 in case.in1

K-VECTORS FROM UNIT:4 -9.0 6.0 117 emin / de (emax=Ef+de) / nband

5. In case.inc the print switch has to be ”1” for all atoms such that 
the core orbitals are printed


7 0.00 1 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
1,-1,2 ( N,KAPPA,OCCUP)
2,-1,2 ( N,KAPPA,OCCUP)
2, 1,2 ( N,KAPPA,OCCUP)
2,-2,4 ( N,KAPPA,OCCUP)
3,-1,2 ( N,KAPPA,OCCUP)
3, 1,2 ( N,KAPPA,OCCUP)
3,-2,4 ( N,KAPPA,OCCUP)
7 0.00 1 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
1,-1,2 ( N,KAPPA,OCCUP)
2,-1,2 ( N,KAPPA,OCCUP)
2, 1,2 ( N,KAPPA,OCCUP)
2,-2,4 ( N,KAPPA,OCCUP)
3,-1,2 ( N,KAPPA,OCCUP)
3, 1,2 ( N,KAPPA,OCCUP)
3,-2,4 ( N,KAPPA,OCCUP)
0

6. My file .inhf for PBE0

0.25 alpha
F screened (T) or unscreened (F)
0.165 lambda
34 nband
6 gmax
3 lmaxe
3 lmaxv
1d-3 tolu

8. runsp_lapw -hf and i got error "error in case.inhf: nband should be 
an integer"


Please help me. I don't know where i make mistake. Maybe nband.



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[Wien] nband should be an integer

2018-01-07 Thread 24h Nhảm 
Dear all,
I am trying to do a full Hybrid calculation for ZnSe.
1. I calculated pbe and save_lapw

2. i executed init_hf_lapw

3. I got nband from scf file (:BAN)
:BAN00018: 18 -0.234925 -0.215645 1.
:BAN00019: 19 -0.217062 -0.211819 1.
:BAN00020: 20 -0.215708 -0.210135 1.
:BAN00021: 21 -0.213675 -0.201748 1.
:BAN00022: 22 -0.213675 -0.191175 1.
:BAN00023: 23 -0.135689 0.023997 1.
:BAN00024: 24 -0.127789 0.179782 1.
:BAN00025: 25 0.008400 0.210094 1.
:BAN00026: 26 0.025266 0.244240 1.
:BAN00027: 27 0.091871 0.244240 1.
:BAN00028: 28 0.128341 0.246515 1.
:BAN00029: 29 0.350172 0.576997 0.
:BAN00030: 30 0.409942 0.595638 0.
:BAN00031: 31 0.583334 0.700133 0.
:BAN00032: 32 0.583334 0.732585 0.
:BAN00033: 33 0.672046 0.873424 0.
Energy to separate low and high energystates: -0.29268

:NOE : NUMBER OF ELECTRONS = 56.000

:FER : F E R M I - ENERGY(TETRAH.M.)= 0.2465154254
:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5

nband should be at least equal to the number of
(partially) occupied bands plus one. So i choose nband =34

4. i increase the EMAX from 1.5 to 6.0 in case.in1

K-VECTORS FROM UNIT:4 -9.0 6.0 117 emin / de (emax=Ef+de) / nband

5. In case.inc the print switch has to be ”1” for all atoms such that the
core orbitals are printed

7 0.00 1 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
1,-1,2 ( N,KAPPA,OCCUP)
2,-1,2 ( N,KAPPA,OCCUP)
2, 1,2 ( N,KAPPA,OCCUP)
2,-2,4 ( N,KAPPA,OCCUP)
3,-1,2 ( N,KAPPA,OCCUP)
3, 1,2 ( N,KAPPA,OCCUP)
3,-2,4 ( N,KAPPA,OCCUP)
7 0.00 1 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
1,-1,2 ( N,KAPPA,OCCUP)
2,-1,2 ( N,KAPPA,OCCUP)
2, 1,2 ( N,KAPPA,OCCUP)
2,-2,4 ( N,KAPPA,OCCUP)
3,-1,2 ( N,KAPPA,OCCUP)
3, 1,2 ( N,KAPPA,OCCUP)
3,-2,4 ( N,KAPPA,OCCUP)
0

6. My file .inhf for PBE0

0.25 alpha
F screened (T) or unscreened (F)
0.165 lambda
34 nband
6 gmax
3 lmaxe
3 lmaxv
1d-3 tolu

8. runsp_lapw -hf and i got error "error in case.inhf: nband should be an
integer"

Please help me. I don't know where i make mistake. Maybe nband.
___
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http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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