Date: Sat, 15 Sep 2018 18:18:35
From: AJAY SINGH VERMA <ajay_...@hotmail.com>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: wien zeus <wien@zeus.theochem.tuwien.ac.at>
Subject: [Wien] Error during TB-mbj potential SCF cycle
Dear Sir,
I am trying to study the electronic property of simple TiC structure by using
all exchange correlation function (i.e. PBE, LDA, WC and PBE-sol ). I followed
all
the instruction given in the user guide. i successfully got the answers. But
when i use TB-mbj potential after PBE or any one of the previous potential (as
per
user guide) during the scf cycle following error message shown in case.dayfile.
If i use GaAs structure the there is no error obeserved during TB-mbj
potential.
Error
Calculating TiC in /home/ajay/WIEN2k/TiC
on ajay with PID 18323
using WIEN2k_17.1 (Release 30/6/2017) in /home/ajay/WIEN2k-17
start (Sat Sep 15 21:31:58 IST 2018) with lapw0 (40/99 to go)
cycle 1 (Sat Sep 15 21:31:58 IST 2018) (40/99 to go)
lapw0 -grr (21:31:58) 2.2u 0.0s 0:02.32 99.5% 0+0k 0+1416io 0pf+0w
lapw0 (21:32:00) int:rho,tauw,grho,g2rho 6.486336039416099E-002
1.913418973286102E-002
7.045872109236213E-002 -0.131899915693287 tauwrong=
2.082839732746575E-003
int:rho,tauw,grho,g2rho 6.486336039416099E-002 1.913418973286102E-002
7.045872109236213E-002 -0.131899915693287 tauwrong=
2.082839732746575E-003
int:rho,tauw,grho,g2rho 5.600000571299941E-002 1.804937035808505E-002
6.358505620564646E-002 -7.590751682733114E-002 tauwrong=
7.376464305782621E-004
int:rho,tauw,grho,g2rho 5.600000571299941E-002 1.804937035808505E-002
6.358505620564646E-002 -7.590751682733114E-002 tauwrong= (What is
tauwrong)
7.376464305782621E-004
int:rho,tauw,grho,g2rho 4.832608258449745E-002 1.430920922022573E-002
5.259308040020022E-002 -2.848981893539351E-002 tauwrong=
8.643219232806858E-003
int:rho,tauw,grho,g2rho 4.832608258449745E-002 1.430920922022573E-002
5.259308040020022E-002 -2.848981893539351E-002 tauwrong=
8.643219232806858E-003
int:rho,tauw,grho,g2rho 4.832608258449745E-002 1.430920922022574E-002
5.259308040020024E-002 -2.848981893539186E-002 tauwrong=
8.643219232807677E-003
int:rho,tauw,grho,g2rho 4.832608258449745E-002 1.430920922022574E-002
5.259308040020024E-002 -2.848981893539186E-002 tauwrong=
8.643219232807677E-003
int:rho,tauw,grho,g2rho 5.600000571299942E-002 1.804937035808506E-002
6.358505620564649E-002 -7.590751682733268E-002 tauwrong=
7.376464305774919E-004
int:rho,tauw,grho,g2rho 5.600000571299942E-002 1.804937035808506E-002
6.358505620564649E-002 -7.590751682733268E-002 tauwrong=
7.376464305774919E-004
3.0u 0.0s 0:03.14 99.3% 0+0k 0+1416io 0pf+0w
lapw1 (21:32:03) 0.9u 0.0s 0:01.06 95.2% 0+0k 0+2800io 0pf+0w
lapw2 -vresp (21:32:04) 0.6u 0.0s 0:00.75 94.6% 0+0k 0+840io 0pf+0w
lcore (21:32:05) 0.0u 0.0s 0:00.01 100.0% 0+0k 0+240io 0pf+0w
mixer (21:32:05) 0.0u 0.0s 0:00.04 25.0% 0+0k 0+616io 0pf+0w
mixer_vresp (21:32:05) 0.0u 0.0s 0:00.01 100.0% 0+0k 0+352io 0pf+0w
:ENERGY convergence: 0 0.0001 0
:CHARGE convergence: 0 0.001 0
ec cc and fc_conv 0 0 1
cycle 2 (Sat Sep 15 21:32:05 IST 2018) (39/98 to go)
lapw0 -grr (21:32:05) 2.1u 0.0s 0:02.21 99.5% 0+0k 0+1416io 0pf+0w
lapw0 (21:32:08) 2.9u 0.0s 0:02.92 99.6% 0+0k 0+1408io 0pf+0w
lapw1 (21:32:11) 0.9u 0.0s 0:01.06 97.1% 0+0k 0+2792io 0pf+0w
lapw2 -vresp (21:32:12) 0.5u 0.0s 0:00.61 91.8% 0+0k 0+840io 0pf+0w
lcore (21:32:12) 0.0u 0.0s 0:00.01 0.0% 0+0k 0+240io 0pf+0w
mixer (21:32:13) 0.0u 0.0s 0:00.02 0.0% 0+0k 0+616io 0pf+0w
mixer_vresp (21:32:13) 0.0u 0.0s 0:00.01 0.0% 0+0k 0+352io 0pf+0w
:ENERGY convergence: 0 0.0001 0
:CHARGE convergence: 0 0.001 0
ec cc and fc_conv 0 0 1
.
.
.
.
.
.
.
cycle 36 (Sat Sep 15 21:36:40 IST 2018) (5/64 to go)
lapw0 -grr (21:36:40) 2.9u 0.0s 0:03.00 98.6% 0+0k 0+1424io 0pf+0w
lapw0 (21:36:43) int:rho,tauw,grho,g2rho 6.192145414877450E-002
2.008358523894646E-002
7.052956266747804E-002 -0.121805777745197 tauwrong=
1.983517151773807E-002
int:rho,tauw,grho,g2rho 6.192145414877450E-002 2.008358523894646E-002
7.052956266747804E-002 -0.121805777745197 tauwrong=
1.983517151773807E-002
int:rho,tauw,grho,g2rho 6.192145414877450E-002 2.008358523894646E-002
7.052956266747802E-002 -0.121805777745197 tauwrong=
1.983517151773789E-002
int:rho,tauw,grho,g2rho 6.192145414877450E-002 2.008358523894646E-002
7.052956266747802E-002 -0.121805777745197 tauwrong=
1.983517151773789E-002
int:rho,tauw,grho,g2rho 5.848381642545090E-002 2.163671811656740E-002
7.114486208795560E-002 -9.663423154823447E-002 tauwrong=
2.016838660503614E-002
int:rho,tauw,grho,g2rho 5.848381642545090E-002 2.163671811656740E-002
7.114486208795560E-002 -9.663423154823447E-002 tauwrong=
2.016838660503614E-002
int:rho,tauw,grho,g2rho 5.848381642545092E-002 2.163671811656739E-002
7.114486208795560E-002 -9.663423154823628E-002 tauwrong=
2.016838660503528E-002
int:rho,tauw,grho,g2rho 5.848381642545092E-002 2.163671811656739E-002
7.114486208795560E-002 -9.663423154823628E-002 tauwrong=
2.016838660503528E-002
int:rho,tauw,grho,g2rho 5.404413433464082E-002 2.320775687982033E-002
7.083059029596449E-002 -6.572750849282005E-002 tauwrong=
2.131863397250776E-002
int:rho,tauw,grho,g2rho 5.404413433464082E-002 2.320775687982033E-002
7.083059029596449E-002 -6.572750849282005E-002 tauwrong=
2.131863397250776E-002
3.3u 0.0s 0:03.44 99.1% 0+0k 0+1416io 0pf+0w
lapw1 (21:36:47) 1.1u 0.0s 0:01.25 96.0% 0+0k 0+2792io 0pf+0w
lapw2 -vresp (21:36:48) 0.6u 0.0s 0:00.77 94.8% 0+0k 0+840io 0pf+0w
lcore (21:36:49) 0.0u 0.0s 0:00.01 0.0% 0+0k 0+240io 0pf+0w
mixer (21:36:49) 0.0u 0.0s 0:00.07 42.8% 0+0k 0+624io 0pf+0w
mixer_vresp (21:36:49) 0.0u 0.0s 0:00.01 100.0% 0+0k 0+352io 0pf+0w
:ENERGY convergence: 0 0.0001 .0001179800000000
:CHARGE convergence: 1 0.001 -.000697
ec cc and fc_conv 0 1 1
cycle 37 (Sat Sep 15 21:36:49 IST 2018) (4/63 to go)
lapw0 -grr (21:36:49) 2.7u 0.0s 0:02.72 99.6% 0+0k 0+1424io 0pf+0w
lapw0 (21:36:52) int:rho,tauw,grho,g2rho 6.192198748027578E-002
2.008438207077019E-002
7.053126555323694E-002 -0.121798311379398 tauwrong=
1.984767649351961E-002
int:rho,tauw,grho,g2rho 6.192198748027578E-002 2.008438207077019E-002
7.053126555323694E-002 -0.121798311379398 tauwrong=
1.984767649351961E-002
int:rho,tauw,grho,g2rho 6.192198748027578E-002 2.008438207077019E-002
7.053126555323694E-002 -0.121798311379398 tauwrong=
1.984767649351958E-002
int:rho,tauw,grho,g2rho 6.192198748027578E-002 2.008438207077019E-002
7.053126555323694E-002 -0.121798311379398 tauwrong=
1.984767649351958E-002
int:rho,tauw,grho,g2rho 5.848449375015827E-002 2.163731385399155E-002
7.114625350259793E-002 -9.662914826318078E-002 tauwrong=
2.017813108441761E-002
int:rho,tauw,grho,g2rho 5.848449375015827E-002 2.163731385399155E-002
7.114625350259793E-002 -9.662914826318078E-002 tauwrong=
2.017813108441761E-002
int:rho,tauw,grho,g2rho 5.848449375015827E-002 2.163731385399156E-002
7.114625350259794E-002 -9.662914826318064E-002 tauwrong=
2.017813108441767E-002
int:rho,tauw,grho,g2rho 5.848449375015827E-002 2.163731385399156E-002
7.114625350259794E-002 -9.662914826318064E-002 tauwrong=
2.017813108441767E-002
int:rho,tauw,grho,g2rho 5.404497253749199E-002 2.320814273826508E-002
7.083172839725797E-002 -6.572504264960230E-002 tauwrong=
2.132543589015697E-002
int:rho,tauw,grho,g2rho 5.404497253749199E-002 2.320814273826508E-002
7.083172839725797E-002 -6.572504264960230E-002 tauwrong=
2.132543589015697E-002
3.6u 0.0s 0:03.61 100.0% 0+0k 0+1408io 0pf+0w
lapw1 (21:36:55) 1.0u 0.0s 0:01.13 95.5% 0+0k 0+2800io 0pf+0w
lapw2 -vresp (21:36:57) 0.6u 0.0s 0:00.72 91.6% 0+0k 0+840io 0pf+0w
lcore (21:36:57) 0.0u 0.0s 0:00.01 0.0% 0+0k 0+240io 0pf+0w
mixer (21:36:57) 0.0u 0.0s 0:00.07 42.8% 0+0k 0+624io 0pf+0w
mixer_vresp (21:36:58) 0.0u 0.0s 0:00.01 100.0% 0+0k 0+352io 0pf+0w
:ENERGY convergence: 1 0.0001 .0000321500000000
:CHARGE convergence: 1 0.001 -.000280
ec cc and fc_conv 1 1 1
stop
Please sir, suggest me where is the mistake. whether I have to change the input
default values of constant parameter in mbj potential or set all the default
parameters/values.
Thanking You,
Ajay Singh
