Error in input file  [SOLVED]

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shamkhali
Posts: 3
Joined: Wed Apr 15, 2015 7:03 am

Error in input file

Post by shamkhali » Fri May 07, 2021 1:36 am

Dear All
I'm trying to run this input file:
ndtset 5
enunit 2
prtvol 1
ecut 90
nband 250
occopt 3
tsmear 0.01
ixc 11
nstep 500
# SC run
iscf1 3
toldfe1 1.d-10
nqpt1 0
prtden1 1
# NSC run
iscf2 -2
tolwfr2 1.0d-22
nqpt2 0
getden2 1
getwfk2 1
# ddk response function
iscf3 -3
tolwfr3 1.0d-22
nqpt3 1
qpt3 0.0d0 0.0d0 0.0d0
rfdir3 1 0 0
rfelfd3 2
getwfk3 2
# ddk response function
iscf4 -3
tolwfr4 1.0d-22
nqpt4 1
qpt4 0.0d0 0.0d0 0.0d0
rfdir4 0 1 0
rfelfd4 2
getwfk4 2
# ddk response function
iscf5 -3
tolwfr5 1.0d-22
nqpt5 1
qpt5 0.0d0 0.0d0 0.0d0
rfdir5 0 0 1
rfelfd5 2
getwfk5 2
#
# - Definition of special k-points
#----------------------------------
kptopt 0
nkpt 25
kpt 0.00000000000000 0.00000000000000 0.00000000000000
0.14285714285714 -0.00000000000000 0.00000000000000
0.28571428571429 -0.00000000000000 0.00000000000000
0.42857142857143 -0.00000000000000 0.00000000000000
0.00000000000000 0.14285714285714 0.00000000000000
0.14285714285714 0.14285714285714 0.00000000000000
0.28571428571429 0.14285714285714 0.00000000000000
0.42857142857143 0.14285714285714 0.00000000000000
-0.42857142857143 0.14285714285714 0.00000000000000
-0.28571428571429 0.14285714285714 0.00000000000000
-0.14285714285714 0.14285714285714 0.00000000000000
0.00000000000000 0.28571428571429 0.00000000000000
0.14285714285714 0.28571428571429 0.00000000000000
0.28571428571429 0.28571428571429 0.00000000000000
0.42857142857143 0.28571428571429 0.00000000000000
-0.42857142857143 0.28571428571429 0.00000000000000
-0.28571428571429 0.28571428571429 0.00000000000000
-0.14285714285714 0.28571428571429 0.00000000000000
0.00000000000000 0.42857142857143 0.00000000000000
0.14285714285714 0.42857142857143 0.00000000000000
0.28571428571429 0.42857142857143 0.00000000000000
0.42857142857143 0.42857142857143 0.00000000000000
-0.42857142857143 0.42857142857143 0.00000000000000
-0.28571428571429 0.42857142857143 0.00000000000000
-0.14285714285714 0.42857142857143 0.00000000000000
wtk 1.0

#
# - Definition of the unit cell
#--------------------------------
acell 3*1.000000000
rprim 23.2947772049565 0.0000000000E+00 0.0000000000E+00
-11.6473886025730 20.1738688349917 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 56.8165288872996
chkprim 0
natom 63
ntypat 2
typat 50*1 13*2
znucl 6 28
xred 0.0001815883952367 0.9940498980883972 0.3035000824418920
0.1332569213071955 0.0603397383968219 0.3032757213248253
0.1999302197333601 0.9938125334794227 0.3041784680470943
0.4001705733715105 0.9939359224986858 0.3051436587085763
0.6002596660435043 0.9939782598961201 0.3045486097372282
0.8002861295756976 0.9941347029114540 0.3034490394331601
0.3331302053924192 0.0601480338587916 0.3044582955816717
0.5335976675521880 0.0605006716482434 0.3049015996955987
0.7334615931310214 0.0606579732837583 0.3036020760581053
0.9334053946853529 0.0605514521370587 0.3030593751297369
0.9996757648086712 0.1936522376427000 0.3023532325916456
0.0001193416246170 0.3937447392523228 0.3023049747586146
0.0007615538306982 0.5939846622114567 0.3028443623486581
0.0006368349293459 0.7942412145180093 0.3038011299041922
0.1325804127516260 0.2601531442806355 0.3019577230691032
0.1330110954812923 0.4604553428947274 0.3027922149957405
0.1338784339292216 0.6608313868858676 0.3039689806723122
0.1335261652220559 0.8606179081998547 0.3043991692484261
0.1994482288890009 0.1934017625259055 0.3023224307856172
0.1979821435603551 0.3928645933015656 0.3023699499331962
0.2001708556644206 0.5941028648805089 0.3040310425108942
0.2002903536168763 0.7940266299826833 0.3047952169577882
0.3990391475373805 0.1929040821093906 0.3038082136855237
0.3991640730955401 0.3930330759600237 0.3027738991439122
0.3998495569303195 0.5944038009008695 0.3056667448432011
0.4000238996844989 0.7941391342911789 0.3055380681348924
0.6006810187456059 0.1933346777611745 0.3042440160436216
0.6017828101096597 0.3939202627168913 0.3014573166159651
0.6012311035520642 0.5950070700112366 0.3033384893644174
0.6005777305282323 0.7950261106688674 0.3043867353942846
0.8000880763049310 0.1937640747245247 0.3027459739387237
0.8010198464890774 0.3938894831921556 0.3014489186897891
0.8021553237370239 0.5938914601235085 0.3021169763349903
0.8012754423898871 0.7953826950442393 0.3044071502874224
0.3318760823080369 0.2588202784599626 0.3025567343384953
0.3317154234878310 0.4598283721880005 0.3031528018322990
0.3329077001525098 0.6612830880500938 0.3054279500506543
0.3335367776568712 0.8608708832889392 0.3053582050338243
0.5333902049722804 0.2598313567567149 0.3047434250662758
0.5336481688892040 0.4597850618710831 0.3019669007976021
0.5340064288864397 0.6619518479243529 0.3045152924581101
0.5335620835271920 0.8608339538247139 0.3049375978399086
0.7335800030031204 0.2602327882412527 0.3025471562571121
0.7360942002799230 0.4612049726752541 0.3008921129628195
0.7354133086991063 0.6614352071417759 0.3039630040115903
0.7339517485649862 0.8614041674146207 0.3038440954001340
0.9333695908156592 0.2604849047113143 0.3022693801913764
0.9339889243843146 0.4606825628983313 0.3021076583737072
0.9346540292167216 0.6608909747314330 0.3028929258764925
0.9341744656752918 0.8611532944260772 0.3040259181217212
0.5311651690598270 0.4900389016443816 0.4233022747246253
0.6348956241489185 0.4839017579127559 0.4899444054300297
0.7190184813555056 0.4942402810570731 0.4168746194983096
0.7111254560205450 0.6711231340506797 0.4458456888327897
0.5223611373690630 0.5933047259805834 0.4892032256949274
0.4126055847435721 0.3700493202500645 0.4854540481423995
0.5317765099658750 0.3069703038777499 0.4403544192793166
0.5451245558022524 0.3714261891143852 0.3644465156067430
0.6662900126810266 0.6258344006619266 0.3680074859509000
0.5309166600357241 0.6755028344482228 0.4162121096832523
0.3459718069915723 0.4875598753125306 0.4405430754557824
0.3484326216187938 0.3065548045385896 0.4100123426740009
0.4072504848961258 0.4977056448482804 0.3642433856995895
#
# - Symmetries of the lattice
#
nsym 1
#

and I see this error massage in log file:
--- !WARNING
src_file: m_parser.F90
src_line: 433
message: |
Attempted to read ndig: 5 floating point digits,
from string(1:ndig): `ACELL` to initialize a floating variable.
iomsg: list-directed I/O syntax error, unit -5, file Internal List-Directed Read

what is the problem?

shamkhali
Posts: 3
Joined: Wed Apr 15, 2015 7:03 am

Re: Error in input file  [SOLVED]

Post by shamkhali » Fri May 07, 2021 4:33 pm

Thanks I found the error. wtk input is wrong.

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